A caveat of the charge-extrapolation scheme for modeling electrochemical reactions on semiconductor surfaces: an issue induced by a discontinuous Fermi level change-Reference-Cited by-同舟云学术

A caveat of the charge-extrapolation scheme for modeling electrochemical reactions on semiconductor surfaces: an issue induced by a discontinuous Fermi level change

Published:2022 Issue:25 Volume:24 Page:15511-15521
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Liu Yu¹^ORCID,Ding Xinlong²,Chen Mohan¹,Xu Shenzhen³^ORCID

Affiliation:

1. HEDPS, Center for Applied Physics and Technology, College of Engineering and School of Physics, Peking University, Beijing 100871, People's Republic of China

2. Department of Energy and Resources Engineering, Peking University, Beijing 100871, People's Republic of China

3. School of Materials Science and Engineering, Peking University, Beijing 100871, People's Republic of China

Abstract

The invalidity of the constant capacitance assumption in the charge-extrapolation scheme applied for semiconductor cases, and the improved results when the cross-bandgap feature of the Fermi level variation is avoided.

Funder

National Natural Science Foundation of China

Peking University

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2022/CP/D2CP00642A

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5. Controlled-Potential Simulation of Elementary Electrochemical Reactions: Proton Discharge on Metal Surfaces

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