Issue 39, 2022

First-principles modeling of the highly dynamical surface structure of a MoS2 catalyst with S-vacancies

Abstract

Vacancy sites, e.g., S-vacancies, are essential for the performance of MoS2 catalysts. As earlier studies have revealed that the size and shape of the S-vacancies may affect the catalytic activity, we have studied the behavior and mobility of such vacancies on MoS2 using DFT calculations and kinetic Monte-Carlo (kMC) simulations. The diffusion barriers for the S-vacancies are highly dependent on the immediate environment: isolated single S-vacancies are found to be immobile. In contrast, small nS-vacancies formed from n = 2 to 5 neighboring S-vacancies are often highly dynamic systems that can move within a confined area. Large extended nS-vacancies are generally unstable and transform quickly into alternating patterns of S-atoms and vacancy sites. These results illustrate the importance of recognizing MoS2 (but also other catalysts) as dynamic structures when trying to tune their catalytic performances by introducing specific defect structures.

Graphical abstract: First-principles modeling of the highly dynamical surface structure of a MoS2 catalyst with S-vacancies

Associated articles

Supplementary files

Article information

Article type
Paper
Submitted
23 Jul 2022
Accepted
12 Sep 2022
First published
13 Sep 2022

Phys. Chem. Chem. Phys., 2022,24, 24166-24172

First-principles modeling of the highly dynamical surface structure of a MoS2 catalyst with S-vacancies

P. Wang, B. Chen, Y. Lee and C. Chiu, Phys. Chem. Chem. Phys., 2022, 24, 24166 DOI: 10.1039/D2CP03384D

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