DOI: 10.1039/c7sc03422a. Active learning with non-<i>ab initio</i>input features toward efficient CO<sub>2</sub>reduction catalysts

Active learning with non-ab initioinput features toward efficient CO2reduction catalysts

10.1039/c7sc03422a

Crossref journal-article

Royal Society of Chemistry (RSC)

Chemical Science (292)

Abstract

In this work, we propose the use of the d-band width of the muffin-tin orbital theory (to account for the local coordination environment) plus electronegativity (to account for adsorbate renormalization) as a simple set of alternative descriptors for chemisorption which do not requireab initiocalculations for large-scale first-hand screening.

Bibliography

Noh, J., Back, S., Kim, J., & Jung, Y. (2018). Active learning with non-ab initioinput features toward efficient CO2reduction catalysts. Chemical Science, 9(23), 5152â5159.

Authors 4

Juhwan Noh (first)
Seoin Back (additional)
Jaehoon Kim (additional)
Yousung Jung (additional)

References 57 Referenced 102

{'key': 'C7SC03422A-(cit1)/*[position()=1]', 'first-page': '1984', 'volume': '44', 'author': 'Sabatier', 'year': '1911', 'journal-title': 'Eur. J. Inorg. Chem.'} / Eur. J. Inorg. Chem. by Sabatier (1911)
10.1016/j.jcat.2014.12.033 / J. Catal. by Medford (2015)
10.1016/S0360-0564(02)45013-4 / Adv. Catal. by Hammer (2000)
10.1038/nchem.121 / Nat. Chem. by Nørskov (2009)
10.1038/nchem.367 / Nat. Chem. by Greeley (2009)
10.1002/cctc.201700497 / ChemCatChem by Back (2017)
10.1021/cs501600x / ACS Catal. by Back (2015)
10.1002/ange.200504386 / Angew. Chem. by Stamenkovic (2006)
{'key': 'C7SC03422A-(cit9)/*[position()=1]', 'first-page': '1141', 'volume': '16', 'author': 'Gajdo', 'year': '2004', 'journal-title': 'J. Phys.: Condens. Matter'} / J. Phys.: Condens. Matter by Gajdo (2004)
10.1103/PhysRevB.89.115114 / Phys. Rev. B: Condens. Matter Mater. Phys. by Xin (2014)
10.1007/s11244-013-0159-2 / Top. Catal. by Vojvodic (2014)
10.1039/C6CP04194A / Phys. Chem. Chem. Phys. by Jennings (2016)
10.1002/anie.201402958 / Angew. Chem., Int. Ed. by Calle-Vallejo (2014)
10.1038/nchem.2226 / Nat. Chem. by Calle-Vallejo (2015)
10.1126/science.aab3501 / Science by Calle-Vallejo (2015)
10.1103/PhysRevLett.118.036101 / Phys. Rev. Lett. by Ma (2017)
10.1063/1.4812323 / APL Mater. by Jain (2013)
W. A. Harrison , Electronic structure and the properties of solids: the physics of the chemical bond , Courier Corporation , 2012 / Electronic structure and the properties of solids: the physics of the chemical bond by Harrison (2012)
10.1021/cs200462f / ACS Catal. by Xin (2012)
10.1021/acs.jpclett.5b01660 / J. Phys. Chem. Lett. by Ma (2015)
10.1016/j.cattod.2016.04.013 / Catal. Today by Li (2017)
10.1038/ncomms14621 / Nat. Commun. by Ulissi (2017)
10.1063/1.3437609 / J. Chem. Phys. by Xin (2010)
10.1063/1.3336015 / J. Chem. Phys. by Xin (2010)
10.1007/s11244-012-9794-2 / Top. Catal. by Xin (2012)
10.1039/C6SC04788B / Chem. Sci. by Calle-Vallejo (2017)
10.1016/0893-6080(92)90008-7 / Neural Network by Van Ooyen (1992)
10.1021/ct400195d / J. Chem. Theory Comput. by Hansen (2013)
10.1002/qua.24939 / Int. J. Quantum Chem. by Vu (2015)
{'key': 'C7SC03422A-(cit30)/*[position()=1]', 'first-page': '231', 'volume': '7', 'author': 'Krogh', 'year': '1995', 'journal-title': 'Adv. Neural Inf. Process. Syst.'} / Adv. Neural Inf. Process. Syst. by Krogh (1995)
B. Settles , Synthesis Lectures on Artificial Intelligence and Machine Learning , 2012 , vol. 6 , pp. 1–114 / Synthesis Lectures on Artificial Intelligence and Machine Learning by Settles (2012)
J. O’Neill , S. J.Delany and B.MacNamee , in Advances in Computational Intelligence Systems , Springer , 2017 , pp. 375–386 / Advances in Computational Intelligence Systems by O’Neill (2017)
10.1007/s10618-016-0460-3 / Data Min. Knowl. Discov. by Sharma (2017)
10.1016/j.apenergy.2012.09.055 / Appl. Energy by Douak (2013)
K. Yu , J.Bi and V.Tresp , Presented in part at the Proceedings of the 23rd international conference on Machine learning , Pittsburgh, Pennsylvania, USA , 2006 / Presented in part at the Proceedings of the 23rd international conference on Machine learning by Yu (2006)
10.1007/s10766-008-0082-5 / Int. J. Parallel Program. by Sharma (2009)
10.1090/qam/10666 / Q. Appl. Math. by Levenberg (1944)
10.1137/0111030 / J. Soc. Ind. Appl. Math. by Marquardt (1963)
W. H. Press , S.Teukolsky , W.Vetterling and B.Flannery , Numerical Recipes in C , Cambridge University Press , 1988 , vol. 1 , p. 3 / Numerical Recipes in C by Press (1988)
10.1103/PhysRevB.54.11169 / Phys. Rev. B: Condens. Matter Mater. Phys. by Kresse (1996)
10.1103/PhysRevB.50.17953 / Phys. Rev. B: Condens. Matter Mater. Phys. by Blöchl (1994)
10.1103/PhysRevLett.77.3865 / Phys. Rev. Lett. by Perdew (1996)
10.1103/PhysRevB.59.7413 / Phys. Rev. B: Condens. Matter Mater. Phys. by Hammer (1999)
10.1103/PhysRevB.13.5188 / Phys. Rev. B: Condens. Matter Mater. Phys. by Monkhorst (1976)
10.1109/5992.998641 / Comput. Sci. Eng. by Bahn (2002)
10.1039/C5CY01332A / Catal. Sci. Technol. by Christensen (2015)
10.1021/jz201461p / J. Phys. Chem. Lett. by Peterson (2012)
10.1103/PhysRevLett.93.156801 / Phys. Rev. Lett. by Kitchin (2004)
10.1021/ja505791r / J. Am. Chem. Soc. by Kuhl (2014)
10.1039/C5CP00298B / Phys. Chem. Chem. Phys. by Lysgaard (2015)
10.1021/ja8089087 / J. Am. Chem. Soc. by Andersson (2009)
10.1021/acsami.6b05903 / ACS Appl. Mater. Interfaces by Back (2016)
10.1021/acscatal.5b00462 / ACS Catal. by Back (2015)
10.1021/ja309317u / J. Am. Chem. Soc. by Chen (2012)
10.1038/nature19060 / Nature by Liu (2016)
10.1021/ja5095099 / J. Am. Chem. Soc. by Zhu (2014)
10.1126/science.aaf9050 / Science by Li (2016)

Dates

Type	When
Created	7 years, 4 months ago (April 17, 2018, 1:03 a.m.)
Deposited	1 year, 1 month ago (July 5, 2024, 10:27 p.m.)
Indexed	3 weeks, 2 days ago (July 30, 2025, 10:11 a.m.)
Issued	7 years, 7 months ago (Jan. 1, 2018)
Published	7 years, 7 months ago (Jan. 1, 2018)
Published Online	7 years, 7 months ago (Jan. 1, 2018)

Funders 1

National Research Foundation of Korea 10.13039/501100003725
Region: Asia
pri (Trusts, charities, foundations (both public and private))
Labels3
1. 한국연구재단이 창의적 연구와
2. National Research Foundation (South Korea)
3. NRF
Awards1
1. NRF-2017R1A2B3010176

BibTeX

@article{Noh_2018, title={Active learning with non-ab initioinput features toward efficient CO2reduction catalysts}, volume={9}, ISSN={2041-6539}, url={http://dx.doi.org/10.1039/c7sc03422a}, DOI={10.1039/c7sc03422a}, number={23}, journal={Chemical Science}, publisher={Royal Society of Chemistry (RSC)}, author={Noh, Juhwan and Back, Seoin and Kim, Jaehoon and Jung, Yousung}, year={2018}, pages={5152–5159} }

JSON

{
  "indexed": {
    "date-parts": [
      [
        2025,
        7,
        30
      ]
    ],
    "date-time": "2025-07-30T14:11:22Z",
    "timestamp": 1753884682793,
    "version": "3.37.3"
  },
  "reference-count": 57,
  "publisher": "Royal Society of Chemistry (RSC)",
  "issue": "23",
  "license": [
    {
      "start": {
        "date-parts": [
          [
            2018,
            4,
            17
          ]
        ],
        "date-time": "2018-04-17T00:00:00Z",
        "timestamp": 1523923200000
      },
      "content-version": "vor",
      "delay-in-days": 106,
      "URL": "http://creativecommons.org/licenses/by/3.0/"
    }
  ],
  "funder": [
    {
      "DOI": "10.13039/501100003725",
      "name": "National Research Foundation of Korea",
      "doi-asserted-by": "crossref",
      "award": [
        "NRF-2017R1A2B3010176"
      ],
      "id": [
        {
          "id": "10.13039/501100003725",
          "id-type": "DOI",
          "asserted-by": "crossref"
        }
      ]
    }
  ],
  "content-domain": {
    "domain": [
      "rsc.org"
    ],
    "crossmark-restriction": true
  },
  "abstract": "<p>In this work, we propose the use of the d-band width of the muffin-tin orbital theory (to account for the local coordination environment) plus electronegativity (to account for adsorbate renormalization) as a simple set of alternative descriptors for chemisorption which do not require<italic>ab initio</italic>calculations for large-scale first-hand screening.</p>",
  "DOI": "10.1039/c7sc03422a",
  "type": "journal-article",
  "created": {
    "date-parts": [
      [
        2018,
        4,
        17
      ]
    ],
    "date-time": "2018-04-17T05:03:42Z",
    "timestamp": 1523941422000
  },
  "page": "5152-5159",
  "update-policy": "https://doi.org/10.1039/rsc_crossmark_policy",
  "source": "Crossref",
  "is-referenced-by-count": 102,
  "title": "Active learning with non-<i>ab initio</i>input features toward efficient CO<sub>2</sub>reduction catalysts",
  "prefix": "10.1039",
  "volume": "9",
  "author": [
    {
      "ORCID": "https://orcid.org/0000-0003-1183-9955",
      "authenticated-orcid": false,
      "given": "Juhwan",
      "family": "Noh",
      "sequence": "first",
      "affiliation": [
        {
          "name": "Graduate School of EEWS"
        },
        {
          "name": "Korea Advanced Institute of Science and Technology (KAIST)"
        },
        {
          "name": "Daejeon 305-701"
        },
        {
          "name": "Korea"
        }
      ]
    },
    {
      "ORCID": "https://orcid.org/0000-0003-4682-0621",
      "authenticated-orcid": false,
      "given": "Seoin",
      "family": "Back",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Graduate School of EEWS"
        },
        {
          "name": "Korea Advanced Institute of Science and Technology (KAIST)"
        },
        {
          "name": "Daejeon 305-701"
        },
        {
          "name": "Korea"
        }
      ]
    },
    {
      "given": "Jaehoon",
      "family": "Kim",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Graduate School of EEWS"
        },
        {
          "name": "Korea Advanced Institute of Science and Technology (KAIST)"
        },
        {
          "name": "Daejeon 305-701"
        },
        {
          "name": "Korea"
        }
      ]
    },
    {
      "ORCID": "https://orcid.org/0000-0003-2615-8394",
      "authenticated-orcid": false,
      "given": "Yousung",
      "family": "Jung",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Graduate School of EEWS"
        },
        {
          "name": "Korea Advanced Institute of Science and Technology (KAIST)"
        },
        {
          "name": "Daejeon 305-701"
        },
        {
          "name": "Korea"
        }
      ]
    }
  ],
  "member": "292",
  "published-online": {
    "date-parts": [
      [
        2018
      ]
    ]
  },
  "reference": [
    {
      "key": "C7SC03422A-(cit1)/*[position()=1]",
      "first-page": "1984",
      "volume": "44",
      "author": "Sabatier",
      "year": "1911",
      "journal-title": "Eur. J. Inorg. Chem."
    },
    {
      "key": "C7SC03422A-(cit2)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "36",
      "DOI": "10.1016/j.jcat.2014.12.033",
      "volume": "328",
      "author": "Medford",
      "year": "2015",
      "journal-title": "J. Catal."
    },
    {
      "key": "C7SC03422A-(cit3)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "71",
      "DOI": "10.1016/S0360-0564(02)45013-4",
      "volume": "45",
      "author": "Hammer",
      "year": "2000",
      "journal-title": "Adv. Catal."
    },
    {
      "key": "C7SC03422A-(cit4)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "37",
      "DOI": "10.1038/nchem.121",
      "volume": "1",
      "author": "N\u00f8rskov",
      "year": "2009",
      "journal-title": "Nat. Chem."
    },
    {
      "key": "C7SC03422A-(cit5)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "552",
      "DOI": "10.1038/nchem.367",
      "volume": "1",
      "author": "Greeley",
      "year": "2009",
      "journal-title": "Nat. Chem."
    },
    {
      "key": "C7SC03422A-(cit6)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "1",
      "DOI": "10.1002/cctc.201700497",
      "volume": "9",
      "author": "Back",
      "year": "2017",
      "journal-title": "ChemCatChem"
    },
    {
      "key": "C7SC03422A-(cit7)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "965",
      "DOI": "10.1021/cs501600x",
      "volume": "5",
      "author": "Back",
      "year": "2015",
      "journal-title": "ACS Catal."
    },
    {
      "key": "C7SC03422A-(cit8)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "2963",
      "DOI": "10.1002/ange.200504386",
      "volume": "118",
      "author": "Stamenkovic",
      "year": "2006",
      "journal-title": "Angew. Chem."
    },
    {
      "key": "C7SC03422A-(cit9)/*[position()=1]",
      "first-page": "1141",
      "volume": "16",
      "author": "Gajdo",
      "year": "2004",
      "journal-title": "J. Phys.: Condens. Matter"
    },
    {
      "key": "C7SC03422A-(cit10)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "115114",
      "DOI": "10.1103/PhysRevB.89.115114",
      "volume": "89",
      "author": "Xin",
      "year": "2014",
      "journal-title": "Phys. Rev. B: Condens. Matter Mater. Phys."
    },
    {
      "key": "C7SC03422A-(cit11)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "25",
      "DOI": "10.1007/s11244-013-0159-2",
      "volume": "57",
      "author": "Vojvodic",
      "year": "2014",
      "journal-title": "Top. Catal."
    },
    {
      "key": "C7SC03422A-(cit12)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "24737",
      "DOI": "10.1039/C6CP04194A",
      "volume": "18",
      "author": "Jennings",
      "year": "2016",
      "journal-title": "Phys. Chem. Chem. Phys."
    },
    {
      "key": "C7SC03422A-(cit13)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "8316",
      "DOI": "10.1002/anie.201402958",
      "volume": "53",
      "author": "Calle-Vallejo",
      "year": "2014",
      "journal-title": "Angew. Chem., Int. Ed."
    },
    {
      "key": "C7SC03422A-(cit14)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "403",
      "DOI": "10.1038/nchem.2226",
      "volume": "7",
      "author": "Calle-Vallejo",
      "year": "2015",
      "journal-title": "Nat. Chem."
    },
    {
      "key": "C7SC03422A-(cit15)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "185",
      "DOI": "10.1126/science.aab3501",
      "volume": "350",
      "author": "Calle-Vallejo",
      "year": "2015",
      "journal-title": "Science"
    },
    {
      "key": "C7SC03422A-(cit16)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "036101",
      "DOI": "10.1103/PhysRevLett.118.036101",
      "volume": "118",
      "author": "Ma",
      "year": "2017",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "C7SC03422A-(cit17)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "011002",
      "DOI": "10.1063/1.4812323",
      "volume": "1",
      "author": "Jain",
      "year": "2013",
      "journal-title": "APL Mater."
    },
    {
      "key": "C7SC03422A-(cit18)/*[position()=1]",
      "volume-title": "Electronic structure and the properties of solids: the physics of the chemical bond",
      "author": "Harrison",
      "year": "2012",
      "unstructured": "W. A. Harrison , Electronic structure and the properties of solids: the physics of the chemical bond , Courier Corporation , 2012"
    },
    {
      "key": "C7SC03422A-(cit19)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "12",
      "DOI": "10.1021/cs200462f",
      "volume": "2",
      "author": "Xin",
      "year": "2012",
      "journal-title": "ACS Catal."
    },
    {
      "key": "C7SC03422A-(cit20)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "3528",
      "DOI": "10.1021/acs.jpclett.5b01660",
      "volume": "6",
      "author": "Ma",
      "year": "2015",
      "journal-title": "J. Phys. Chem. Lett."
    },
    {
      "key": "C7SC03422A-(cit21)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "232",
      "DOI": "10.1016/j.cattod.2016.04.013",
      "volume": "280",
      "author": "Li",
      "year": "2017",
      "journal-title": "Catal. Today"
    },
    {
      "key": "C7SC03422A-(cit22)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "14621",
      "DOI": "10.1038/ncomms14621",
      "volume": "8",
      "author": "Ulissi",
      "year": "2017",
      "journal-title": "Nat. Commun."
    },
    {
      "key": "C7SC03422A-(cit23)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "221101",
      "DOI": "10.1063/1.3437609",
      "volume": "132",
      "author": "Xin",
      "year": "2010",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "C7SC03422A-(cit24)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "111101",
      "DOI": "10.1063/1.3336015",
      "volume": "132",
      "author": "Xin",
      "year": "2010",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "C7SC03422A-(cit25)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "376",
      "DOI": "10.1007/s11244-012-9794-2",
      "volume": "55",
      "author": "Xin",
      "year": "2012",
      "journal-title": "Top. Catal."
    },
    {
      "key": "C7SC03422A-(cit26)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "2283",
      "DOI": "10.1039/C6SC04788B",
      "volume": "8",
      "author": "Calle-Vallejo",
      "year": "2017",
      "journal-title": "Chem. Sci."
    },
    {
      "key": "C7SC03422A-(cit27)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "465",
      "DOI": "10.1016/0893-6080(92)90008-7",
      "volume": "5",
      "author": "Van Ooyen",
      "year": "1992",
      "journal-title": "Neural Network"
    },
    {
      "key": "C7SC03422A-(cit28)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "3404",
      "DOI": "10.1021/ct400195d",
      "volume": "9",
      "author": "Hansen",
      "year": "2013",
      "journal-title": "J. Chem. Theory Comput."
    },
    {
      "key": "C7SC03422A-(cit29)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "1115",
      "DOI": "10.1002/qua.24939",
      "volume": "115",
      "author": "Vu",
      "year": "2015",
      "journal-title": "Int. J. Quantum Chem."
    },
    {
      "key": "C7SC03422A-(cit30)/*[position()=1]",
      "first-page": "231",
      "volume": "7",
      "author": "Krogh",
      "year": "1995",
      "journal-title": "Adv. Neural Inf. Process. Syst."
    },
    {
      "key": "C7SC03422A-(cit31)/*[position()=1]",
      "volume-title": "Synthesis Lectures on Artificial Intelligence and Machine Learning",
      "volume": "vol. 6",
      "author": "Settles",
      "year": "2012",
      "unstructured": "B. Settles , Synthesis Lectures on Artificial Intelligence and Machine Learning , 2012 , vol. 6 , pp. 1\u2013114"
    },
    {
      "key": "C7SC03422A-(cit32)/*[position()=1]",
      "volume-title": "Advances in Computational Intelligence Systems",
      "author": "O\u2019Neill",
      "year": "2017",
      "unstructured": "J. O\u2019Neill , S. J.Delany and B.MacNamee , in Advances in Computational Intelligence Systems , Springer , 2017 , pp. 375\u2013386"
    },
    {
      "key": "C7SC03422A-(cit33)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "164",
      "DOI": "10.1007/s10618-016-0460-3",
      "volume": "31",
      "author": "Sharma",
      "year": "2017",
      "journal-title": "Data Min. Knowl. Discov."
    },
    {
      "key": "C7SC03422A-(cit34)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "328",
      "DOI": "10.1016/j.apenergy.2012.09.055",
      "volume": "103",
      "author": "Douak",
      "year": "2013",
      "journal-title": "Appl. Energy"
    },
    {
      "key": "C7SC03422A-(cit35)/*[position()=1]",
      "volume-title": "Presented in part at the Proceedings of the 23rd international conference on Machine learning",
      "author": "Yu",
      "year": "2006",
      "unstructured": "K. Yu , J.Bi and V.Tresp , Presented in part at the Proceedings of the 23rd international conference on Machine learning , Pittsburgh, Pennsylvania, USA , 2006"
    },
    {
      "key": "C7SC03422A-(cit37)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "3",
      "DOI": "10.1007/s10766-008-0082-5",
      "volume": "37",
      "author": "Sharma",
      "year": "2009",
      "journal-title": "Int. J. Parallel Program."
    },
    {
      "key": "C7SC03422A-(cit38)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "164",
      "DOI": "10.1090/qam/10666",
      "volume": "2",
      "author": "Levenberg",
      "year": "1944",
      "journal-title": "Q. Appl. Math."
    },
    {
      "key": "C7SC03422A-(cit39)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "431",
      "DOI": "10.1137/0111030",
      "volume": "11",
      "author": "Marquardt",
      "year": "1963",
      "journal-title": "J. Soc. Ind. Appl. Math."
    },
    {
      "key": "C7SC03422A-(cit40)/*[position()=1]",
      "first-page": "3",
      "volume-title": "Numerical Recipes in C",
      "volume": "vol. 1",
      "author": "Press",
      "year": "1988",
      "unstructured": "W. H. Press , S.Teukolsky , W.Vetterling and B.Flannery , Numerical Recipes in C , Cambridge University Press , 1988 , vol. 1 , p. 3"
    },
    {
      "key": "C7SC03422A-(cit41)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "169",
      "DOI": "10.1103/PhysRevB.54.11169",
      "volume": "54",
      "author": "Kresse",
      "year": "1996",
      "journal-title": "Phys. Rev. B: Condens. Matter Mater. Phys."
    },
    {
      "key": "C7SC03422A-(cit42)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "17953",
      "DOI": "10.1103/PhysRevB.50.17953",
      "volume": "50",
      "author": "Bl\u00f6chl",
      "year": "1994",
      "journal-title": "Phys. Rev. B: Condens. Matter Mater. Phys."
    },
    {
      "key": "C7SC03422A-(cit43)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "3865",
      "DOI": "10.1103/PhysRevLett.77.3865",
      "volume": "77",
      "author": "Perdew",
      "year": "1996",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "C7SC03422A-(cit44)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "7413",
      "DOI": "10.1103/PhysRevB.59.7413",
      "volume": "59",
      "author": "Hammer",
      "year": "1999",
      "journal-title": "Phys. Rev. B: Condens. Matter Mater. Phys."
    },
    {
      "key": "C7SC03422A-(cit45)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "5188",
      "DOI": "10.1103/PhysRevB.13.5188",
      "volume": "13",
      "author": "Monkhorst",
      "year": "1976",
      "journal-title": "Phys. Rev. B: Condens. Matter Mater. Phys."
    },
    {
      "key": "C7SC03422A-(cit46)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "56",
      "DOI": "10.1109/5992.998641",
      "volume": "4",
      "author": "Bahn",
      "year": "2002",
      "journal-title": "Comput. Sci. Eng."
    },
    {
      "key": "C7SC03422A-(cit47)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "4946",
      "DOI": "10.1039/C5CY01332A",
      "volume": "5",
      "author": "Christensen",
      "year": "2015",
      "journal-title": "Catal. Sci. Technol."
    },
    {
      "key": "C7SC03422A-(cit48)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "251",
      "DOI": "10.1021/jz201461p",
      "volume": "3",
      "author": "Peterson",
      "year": "2012",
      "journal-title": "J. Phys. Chem. Lett."
    },
    {
      "key": "C7SC03422A-(cit49)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "156801",
      "DOI": "10.1103/PhysRevLett.93.156801",
      "volume": "93",
      "author": "Kitchin",
      "year": "2004",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "C7SC03422A-(cit50)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "14107",
      "DOI": "10.1021/ja505791r",
      "volume": "136",
      "author": "Kuhl",
      "year": "2014",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "C7SC03422A-(cit51)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "28270",
      "DOI": "10.1039/C5CP00298B",
      "volume": "17",
      "author": "Lysgaard",
      "year": "2015",
      "journal-title": "Phys. Chem. Chem. Phys."
    },
    {
      "key": "C7SC03422A-(cit52)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "2404",
      "DOI": "10.1021/ja8089087",
      "volume": "131",
      "author": "Andersson",
      "year": "2009",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "C7SC03422A-(cit53)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "23022",
      "DOI": "10.1021/acsami.6b05903",
      "volume": "8",
      "author": "Back",
      "year": "2016",
      "journal-title": "ACS Appl. Mater. Interfaces"
    },
    {
      "key": "C7SC03422A-(cit54)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "5089",
      "DOI": "10.1021/acscatal.5b00462",
      "volume": "5",
      "author": "Back",
      "year": "2015",
      "journal-title": "ACS Catal."
    },
    {
      "key": "C7SC03422A-(cit55)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "19969",
      "DOI": "10.1021/ja309317u",
      "volume": "134",
      "author": "Chen",
      "year": "2012",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "C7SC03422A-(cit56)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "382",
      "DOI": "10.1038/nature19060",
      "volume": "537",
      "author": "Liu",
      "year": "2016",
      "journal-title": "Nature"
    },
    {
      "key": "C7SC03422A-(cit57)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "16132",
      "DOI": "10.1021/ja5095099",
      "volume": "136",
      "author": "Zhu",
      "year": "2014",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "C7SC03422A-(cit58)/*[position()=1]",
      "doi-asserted-by": "crossref",
      "first-page": "1414",
      "DOI": "10.1126/science.aaf9050",
      "volume": "354",
      "author": "Li",
      "year": "2016",
      "journal-title": "Science"
    }
  ],
  "container-title": "Chemical Science",
  "original-title": [],
  "language": "en",
  "link": [
    {
      "URL": "http://pubs.rsc.org/en/content/articlepdf/2018/SC/C7SC03422A",
      "content-type": "unspecified",
      "content-version": "vor",
      "intended-application": "similarity-checking"
    }
  ],
  "deposited": {
    "date-parts": [
      [
        2024,
        7,
        6
      ]
    ],
    "date-time": "2024-07-06T02:27:59Z",
    "timestamp": 1720232879000
  },
  "score": 1,
  "resource": {
    "primary": {
      "URL": "https://xlink.rsc.org/?DOI=C7SC03422A"
    }
  },
  "subtitle": [],
  "short-title": [],
  "issued": {
    "date-parts": [
      [
        2018
      ]
    ]
  },
  "references-count": 57,
  "journal-issue": {
    "issue": "23",
    "published-print": {
      "date-parts": [
        [
          2018
        ]
      ]
    }
  },
  "URL": "http://dx.doi.org/10.1039/c7sc03422a",
  "relation": {},
  "ISSN": [
    "2041-6520",
    "2041-6539"
  ],
  "subject": [],
  "container-title-short": "Chem. Sci.",
  "published": {
    "date-parts": [
      [
        2018
      ]
    ]
  },
  "assertion": [
    {
      "value": "This document is Similarity Check deposited",
      "name": "similarity_check",
      "explanation": {
        "URL": "https://www.crossref.org/services/similarity-check/"
      },
      "group": {
        "name": "similarity_check",
        "label": "SIMILARITY CHECK"
      }
    },
    {
      "value": "Supplementary Information",
      "URL": "https://doi.org/10.1039/C7SC03422A",
      "name": "related_data",
      "group": {
        "name": "related_data",
        "label": "RELATED DATA"
      }
    },
    {
      "value": "Juhwan Noh (ORCID)",
      "URL": "http://orcid.org/0000-0003-1183-9955",
      "name": "identifier",
      "group": {
        "name": "author_identifiers",
        "label": "IDENTIFIERS"
      }
    },
    {
      "value": "Juhwan Noh (ResearcherID)",
      "URL": "http://www.researcherid.com/rid/M-8512-2017",
      "name": "identifier",
      "group": {
        "name": "author_identifiers",
        "label": "IDENTIFIERS"
      }
    },
    {
      "value": "Seoin Back (ORCID)",
      "URL": "http://orcid.org/0000-0003-4682-0621",
      "name": "identifier",
      "group": {
        "name": "author_identifiers",
        "label": "IDENTIFIERS"
      }
    },
    {
      "value": "Seoin Back (ResearcherID)",
      "URL": "http://www.researcherid.com/rid/N-7409-2016",
      "name": "identifier",
      "group": {
        "name": "author_identifiers",
        "label": "IDENTIFIERS"
      }
    },
    {
      "value": "Yousung Jung (ORCID)",
      "URL": "http://orcid.org/0000-0003-2615-8394",
      "name": "identifier",
      "group": {
        "name": "author_identifiers",
        "label": "IDENTIFIERS"
      }
    },
    {
      "value": "Yousung Jung (ResearcherID)",
      "URL": "http://www.researcherid.com/rid/D-1676-2010",
      "name": "identifier",
      "group": {
        "name": "author_identifiers",
        "label": "IDENTIFIERS"
      }
    },
    {
      "value": "Single-blind",
      "order": 2,
      "name": "peer_review_method",
      "group": {
        "name": "peer_review_method",
        "label": "PEER REVIEW METHOD"
      }
    },
    {
      "value": "Received 6 August 2017; Accepted 16 April 2018; Accepted Manuscript published 17 April 2018; Advance Article published 2 May 2018; Version of Record published 13 June 2018",
      "order": 1,
      "name": "history",
      "group": {
        "name": "publication_history",
        "label": "PUBLICATION HISTORY"
      }
    }
  ]
}