DOI: 10.1002/anie.201808246. Electrostatic Origins of Linear Scaling Relationships at Bifunctional Metal/Oxide Interfaces: A Case Study of Au Nanoparticles on Doped MgO Substrates

Electrostatic Origins of Linear Scaling Relationships at Bifunctional Metal/Oxide Interfaces: A Case Study of Au Nanoparticles on Doped MgO Substrates

10.1002/anie.201808246

Crossref journal-article

Wiley

Angewandte Chemie International Edition (311)

Abstract

AbstractLinear scaling relationships (SRs), which relate binding energies of adsorbates across a space of catalyst surfaces, have been extensively explored for metal and oxide surfaces, but little is known about their properties at interfaces between metal nanoparticles and oxide supports, which are ubiquitous in heterogeneous catalysis. Using periodic DFT calculations, scaling principles are extended to bifunctional Au/oxide interfaces. Adopting a Au nanorod on doped MgO (100) as a model, SRs for species participating in water gas shift, methanol synthesis, and oxidation reactions are reported. SR slopes are not constrained by the bond order conservation rule postulated for metals, oxides, and zeolites, potentially permitting greater flexibility in catalyst design strategies. The deviation from bond counting, along with the physical origin of scaling behavior at interfaces, are explored using a conceptual framework involving electrostatic interactions at the Au/oxide interface.

Bibliography

Choksi, T., Majumdar, P., & Greeley, J. P. (2018). Electrostatic Origins of Linear Scaling Relationships at Bifunctional Metal/Oxide Interfaces: A Case Study of Au Nanoparticles on Doped MgO Substrates. Angewandte Chemie International Edition, 57(47), 15410â15414. Portico.

Authors 3

Tej Choksi (first)
Paulami Majumdar (additional)
Jeffrey P. Greeley (additional)

References 43 Referenced 48

Dates

Type	When
Created	6 years, 11 months ago (Sept. 12, 2018, 9:41 a.m.)
Deposited	1 year, 11 months ago (Sept. 10, 2023, 3:57 p.m.)
Indexed	6 hours, 7 minutes ago (Sept. 6, 2025, 3:45 p.m.)
Issued	6 years, 10 months ago (Oct. 23, 2018)
Published	6 years, 10 months ago (Oct. 23, 2018)
Published Online	6 years, 10 months ago (Oct. 23, 2018)
Published Print	6 years, 9 months ago (Nov. 19, 2018)

Funders 1

Directorate for Engineering 10.13039/100000084
Region: Americas
gov (National government)
Labels5
1. NSF Directorate for Engineering
2. National Science Foundation's (NSF) Directorate for Engineering (ENG)
3. Engineering
4. ENG
5. ENG/OAD
Awards1
1. CBET-1437219

BibTeX

@article{Choksi_2018, title={Electrostatic Origins of Linear Scaling Relationships at Bifunctional Metal/Oxide Interfaces: A Case Study of Au Nanoparticles on Doped MgO Substrates}, volume={57}, ISSN={1521-3773}, url={http://dx.doi.org/10.1002/anie.201808246}, DOI={10.1002/anie.201808246}, number={47}, journal={Angewandte Chemie International Edition}, publisher={Wiley}, author={Choksi, Tej and Majumdar, Paulami and Greeley, Jeffrey P.}, year={2018}, month=oct, pages={15410–15414} }

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