MOSP: A user-interface package for simulating metal nanoparticle's structure and reactivity under operando conditions.
J Chem Phys
; 161(11)2024 Sep 21.
Article
em En
| MEDLINE
| ID: mdl-39282840
ABSTRACT
The structures of metal nanoparticles (NPs) significantly influence their catalytic reactivities. Recent in situ experimental observations of dramatic structural changes in NPs underscore the need to establish a dynamic structure-property relationship that accounts for the reconstruction of NPs in reactive environments. Here, we present the MOSP, a free and open-source graphical user interface (GUI) package designed to simulate the structure and reactivity of metal NPs under operando conditions. MOSP integrates two models the multiscale structure reconstruction model predicting equilibrium metal NP structures under specific reaction conditions and the kinetic Monte Carlo model simulating the reaction dynamics. This combination allows for the exploration of the dynamic structure-property relationships of NPs. MOSP enhances user accessibility through its intuitive GUI, facilitating easy input, post-processing, and visualization of simulation data. This article is the release note of MOSP, focusing on its implementation and functionality.
Texto completo:
1
Coleções:
01-internacional
Base de dados:
MEDLINE
Idioma:
En
Revista:
J Chem Phys
Ano de publicação:
2024
Tipo de documento:
Article
País de afiliação:
China
País de publicação:
Estados Unidos