Protocol for evaluating the effect of potential on electrochemical reactions via the grand canonical fixed-potential technique.
STAR Protoc
; 5(2): 103021, 2024 Jun 21.
Article
em En
| MEDLINE
| ID: mdl-38635396
ABSTRACT
The grand canonical constant potential approach is a cornerstone for modeling the electrochemical reactions under work conditions. Here, we present a protocol for evaluating the effect of potential on electrochemical reactions using the grand canonical fixed-potential technique. We describe steps for installing PWmat software, preparing input files for the fixed-potential calculation, and simulating different electrochemical states under the same potential. We then detail procedures for analyzing the free energy evolution under the same potential. For complete details on the use and execution of this protocol, please refer to Gao et al.1,2,3.
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1
Coleções:
01-internacional
Base de dados:
MEDLINE
Assunto principal:
Software
/
Técnicas Eletroquímicas
Idioma:
En
Revista:
STAR Protoc
/
STAR protocols
Ano de publicação:
2024
Tipo de documento:
Article