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Title: The importance of grand-canonical quantum mechanical methods to describe the effect of electrode potential on the stability of intermediates involved in both electrochemical CO 2 reduction and hydrogen evolution

Abstract

Grand canonical quantum mechanics was employed to investigate intermediates of CO 2ER under constant potential instead of constant charge.

Authors:
ORCiD logo [1]; ORCiD logo [2];  [1]; ORCiD logo [3]
  1. Tsinghua Univ., Beijing (China)
  2. California Inst. of Technology (CalTech), Pasadena, CA (United States)
  3. National Cheng-Kung Univ., Tainan (Taiwan)
Publication Date:
Research Org.:
California Inst. of Technology (CalTech), Pasadena, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1467625
Grant/Contract Number:  
SC0004993
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Physical Chemistry Chemical Physics. PCCP (Print)
Additional Journal Information:
Journal Volume: 20; Journal Issue: 4; Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Zhang, Haochen, Goddard, William A., Lu, Qi, and Cheng, Mu -Jeng. The importance of grand-canonical quantum mechanical methods to describe the effect of electrode potential on the stability of intermediates involved in both electrochemical CO 2 reduction and hydrogen evolution. United States: N. p., 2018. Web. doi:10.1039/C7CP08153G.
Zhang, Haochen, Goddard, William A., Lu, Qi, & Cheng, Mu -Jeng. The importance of grand-canonical quantum mechanical methods to describe the effect of electrode potential on the stability of intermediates involved in both electrochemical CO 2 reduction and hydrogen evolution. United States. doi:10.1039/C7CP08153G.
Zhang, Haochen, Goddard, William A., Lu, Qi, and Cheng, Mu -Jeng. Wed . "The importance of grand-canonical quantum mechanical methods to describe the effect of electrode potential on the stability of intermediates involved in both electrochemical CO 2 reduction and hydrogen evolution". United States. doi:10.1039/C7CP08153G. https://www.osti.gov/servlets/purl/1467625.
@article{osti_1467625,
title = {The importance of grand-canonical quantum mechanical methods to describe the effect of electrode potential on the stability of intermediates involved in both electrochemical CO 2 reduction and hydrogen evolution},
author = {Zhang, Haochen and Goddard, William A. and Lu, Qi and Cheng, Mu -Jeng},
abstractNote = {Grand canonical quantum mechanics was employed to investigate intermediates of CO2ER under constant potential instead of constant charge.},
doi = {10.1039/C7CP08153G},
journal = {Physical Chemistry Chemical Physics. PCCP (Print)},
issn = {1463-9076},
number = 4,
volume = 20,
place = {United States},
year = {2018},
month = {1}
}

Journal Article:
Free Publicly Available Full Text
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Cited by: 4 works
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Figures / Tables:

Table S1 Table S1: Gas phase reactions for sensitivity analysis.

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