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Title: Mechanism of Hydrogen Evolution Reaction on 1T-MoS2 from First Principles

Abstract

The 1T phase of transition-metal dichalcogenides (TMDs) has been shown in recent experiments to display excellent catalytic activity for hydrogen evolution reaction (HER), but the catalytic mechanism has not been elucidated so far. Herein, using 1T MoS2 as the prototypical TMD material, we studied the HER activity on its basal plane from periodic density functional theory (DFT) calculations. Compared to the nonreactive basal plane of 2H phase MoS2, the catalytic activity of the basal plane of 1T phase MoS2 mainly arises from its affinity for binding H at the surface S sites. Using the binding free energy (ΔGH) of H as the descriptor, we found that the optimum evolution of H2 will proceed at surface H coverage of 12.5% ~ 25%. Within this coverage, we viewed the reaction energy and barrier for the three elementary steps of the HER process. The Volmer step was found to be facile, whereas the subsequent Heyrovsky reaction is kinetically more favorable than the Tafel reaction. Our results suggest that at low overpotential, HER can take place readily on the basal plane of 1T MoS2 via the Volmer–Heyrovsky mechanism. Moreover, we screened the dopants for the HER activity and found that substitutional doping of themore » Mo atom by metals such as Mn, Cr, Cu, Ni, and Fe can make 1T MoS2 a better HER catalyst.« less

Authors:
 [1];  [1]
  1. Univ. of California, Riverside, CA (United States)
Publication Date:
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1485139
Grant/Contract Number:  
AC02-05CH11231
Resource Type:
Accepted Manuscript
Journal Name:
ACS Catalysis
Additional Journal Information:
Journal Volume: 6; Journal Issue: 8; Journal ID: ISSN 2155-5435
Publisher:
American Chemical Society (ACS)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 1T MoS2; hydrogen evolution reaction; catalytic activity; basal plane; Volmer−Heyrovsky mechanism; substitutional doping

Citation Formats

Tang, Qing, and Jiang, De-en. Mechanism of Hydrogen Evolution Reaction on 1T-MoS2 from First Principles. United States: N. p., 2016. Web. doi:10.1021/acscatal.6b01211.
Tang, Qing, & Jiang, De-en. Mechanism of Hydrogen Evolution Reaction on 1T-MoS2 from First Principles. United States. doi:https://doi.org/10.1021/acscatal.6b01211
Tang, Qing, and Jiang, De-en. Mon . "Mechanism of Hydrogen Evolution Reaction on 1T-MoS2 from First Principles". United States. doi:https://doi.org/10.1021/acscatal.6b01211. https://www.osti.gov/servlets/purl/1485139.
@article{osti_1485139,
title = {Mechanism of Hydrogen Evolution Reaction on 1T-MoS2 from First Principles},
author = {Tang, Qing and Jiang, De-en},
abstractNote = {The 1T phase of transition-metal dichalcogenides (TMDs) has been shown in recent experiments to display excellent catalytic activity for hydrogen evolution reaction (HER), but the catalytic mechanism has not been elucidated so far. Herein, using 1T MoS2 as the prototypical TMD material, we studied the HER activity on its basal plane from periodic density functional theory (DFT) calculations. Compared to the nonreactive basal plane of 2H phase MoS2, the catalytic activity of the basal plane of 1T phase MoS2 mainly arises from its affinity for binding H at the surface S sites. Using the binding free energy (ΔGH) of H as the descriptor, we found that the optimum evolution of H2 will proceed at surface H coverage of 12.5% ~ 25%. Within this coverage, we viewed the reaction energy and barrier for the three elementary steps of the HER process. The Volmer step was found to be facile, whereas the subsequent Heyrovsky reaction is kinetically more favorable than the Tafel reaction. Our results suggest that at low overpotential, HER can take place readily on the basal plane of 1T MoS2 via the Volmer–Heyrovsky mechanism. Moreover, we screened the dopants for the HER activity and found that substitutional doping of the Mo atom by metals such as Mn, Cr, Cu, Ni, and Fe can make 1T MoS2 a better HER catalyst.},
doi = {10.1021/acscatal.6b01211},
journal = {ACS Catalysis},
number = 8,
volume = 6,
place = {United States},
year = {2016},
month = {6}
}

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