MOSP: A User-interface Package for Simulating Metal Nanoparticle Structure and Reactivity under Operando Conditions

TL;DR

MOSP is an open-source GUI tool that simulates metal nanoparticle structures and reactivity under operational conditions, integrating models for structure reconstruction and reaction dynamics to explore their dynamic properties.

Contribution

It introduces MOSP, a novel, user-friendly software combining structure prediction and reaction simulation models for metal nanoparticles under operando conditions.

Findings

Enables dynamic simulation of nanoparticle restructuring.

Facilitates visualization of structure-reactivity relationships.

Provides accessible tools for researchers in catalysis.

Abstract

Structures of metal nanoparticles (NPs) significantly influence their catalytic reactivities. Recent in situ experimental observations of dramatic structural changes in NPs have underscored 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 (MSR) model predicting equilibrium metal NP structures under specific reaction conditions and the kinetic Monte Carlo (KMC) 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.