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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

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:
Grant/Contract Number:
SC0004993
Type:
Accepted Manuscript
Journal Name:
Physical Chemistry Chemical Physics. PCCP (Print)
Additional Journal Information:
Journal Name: Physical Chemistry Chemical Physics. PCCP (Print); Journal Volume: 20; Journal Issue: 4; Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry
Research Org:
California Inst. of Technology (CalTech), Pasadena, CA (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
OSTI Identifier:
1467625

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., 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. 2018. "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)},
number = 4,
volume = 20,
place = {United States},
year = {2018},
month = {1}
}

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