DOI: 10.1039/c9cp03187a. Mechanism and kinetics for both thermal and electrochemical reduction of N<sub>2</sub> catalysed by Ru(0001) based on quantum mechanics

Mechanism and kinetics for both thermal and electrochemical reduction of N2 catalysed by Ru(0001) based on quantum mechanics

10.1039/c9cp03187a

Crossref journal-article

Royal Society of Chemistry (RSC)

Physical Chemistry Chemical Physics (292)

Abstract

QM calculations were used to predict the free energy surfaces for N2 thermal and electrochemical reduction (N2TR and N2ER) on Ru(0001), to find the detailed atomistic mechanism and kinetics, and provide the basis for improving the efficiency of N2ER.

Bibliography

Chen, L.-Y., Kuo, T.-C., Hong, Z.-S., Cheng, M.-J., & Goddard, W. A. (2019). Mechanism and kinetics for both thermal and electrochemical reduction of N2 catalysed by Ru(0001) based on quantum mechanics. Physical Chemistry Chemical Physics, 21(32), 17605â17612.

Authors 5

Liang-Yu Chen (first)
Tung-Chun Kuo (additional)
Zih-Siang Hong (additional)
Mu-Jeng Cheng (additional)
William A. Goddard (additional)

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Dates

Type	When
Created	6 years, 1 month ago (July 15, 2019, 7:35 a.m.)
Deposited	1 year, 4 months ago (April 17, 2024, 5:10 p.m.)
Indexed	1 week, 5 days ago (Aug. 20, 2025, 9:08 a.m.)
Issued	6 years, 8 months ago (Jan. 1, 2019)
Published	6 years, 8 months ago (Jan. 1, 2019)
Published Online	6 years, 8 months ago (Jan. 1, 2019)

Funders 2

Office of Naval Research Global 10.13039/100007297
Region: Americas
gov (National government)
Labels3
1. ONR Global
2. U.S. Office of Naval Research Global
3. ONRG
Awards1
1. N00014-18-1-2155
Ministry of Science and Technology, Taiwan 10.13039/501100004663
Region: Asia
gov (National government)
Labels3
1. Ministry of Science and Technology, R.O.C. (Taiwan)
2. Ministry of Science and Technology of Taiwan
3. MOST
Awards2
1. A1081-S079
2. MOST 107-2113-M-006-008-MY2

BibTeX

@article{Chen_2019, title={Mechanism and kinetics for both thermal and electrochemical reduction of N2 catalysed by Ru(0001) based on quantum mechanics}, volume={21}, ISSN={1463-9084}, url={http://dx.doi.org/10.1039/c9cp03187a}, DOI={10.1039/c9cp03187a}, number={32}, journal={Physical Chemistry Chemical Physics}, publisher={Royal Society of Chemistry (RSC)}, author={Chen, Liang-Yu and Kuo, Tung-Chun and Hong, Zih-Siang and Cheng, Mu-Jeng and Goddard, William A.}, year={2019}, pages={17605–17612} }

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