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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. 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. 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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  • Journal of Materials Chemistry A, Vol. 7, Issue 48
  • DOI: 10.1039/c9ta09687f

TiS 2 Monolayer as an Emerging Ultrathin Bifunctional Catalyst: Influence of Defects and Functionalization
journal, January 2019


Hybrid catalyst with monoclinic MoTe 2 and platinum for efficient hydrogen evolution
journal, July 2019

  • Seok, Jinbong; Lee, Jun-Ho; Bae, Dongyeon
  • APL Materials, Vol. 7, Issue 7
  • DOI: 10.1063/1.5094957

A simple electrochemical route to metallic phase trilayer MoS 2 : evaluation as electrocatalysts and supercapacitors
journal, January 2017

  • Ejigu, Andinet; Kinloch, Ian A.; Prestat, Eric
  • Journal of Materials Chemistry A, Vol. 5, Issue 22
  • DOI: 10.1039/c7ta02577g

Tuning the catalytic activity of heterogeneous two-dimensional transition metal dichalcogenides for hydrogen evolution
journal, January 2018

  • Noh, Seung Hyo; Hwang, Jeemin; Kang, Joonhee
  • Journal of Materials Chemistry A, Vol. 6, Issue 41
  • DOI: 10.1039/c8ta07141a

MoS2 Coexisting in 1T and 2H Phases Synthesized by Common Hydrothermal Method for Hydrogen Evolution Reaction
journal, June 2019


High‐Current‐Density HER Electrocatalysts: Graphene‐like Boron Layer and Tungsten as Key Ingredients in Metal Diborides
journal, July 2019


Methane adsorption on strained 1T′-MoS 2 monolayer: insights from density functional theory calculations
journal, March 2019

  • Santos-Putungan, Alexandra B.; Putungan, Darwin Barayang
  • Materials Research Express, Vol. 6, Issue 6
  • DOI: 10.1088/2053-1591/ab104d

Versatile two-dimensional silicon diphosphide (SiP 2 ) for photocatalytic water splitting
journal, January 2018

  • Matta, Sri Kasi; Zhang, Chunmei; Jiao, Yalong
  • Nanoscale, Vol. 10, Issue 14
  • DOI: 10.1039/c7nr07994j

Ab initio study of adsorption and diffusion of lithium on transition metal dichalcogenide monolayers
journal, January 2017


Assembly and Redox-Rich Hydride Chemistry of an Asymmetric Mo2S2 Platform
journal, July 2020


Earth-Abundant Electrocatalysts in Proton Exchange Membrane Electrolyzers
journal, December 2018

  • Sun, Xinwei; Xu, Kaiqi; Fleischer, Christian
  • Catalysts, Vol. 8, Issue 12
  • DOI: 10.3390/catal8120657

Unravelling the synergy effects of defect-rich 1T-MoS 2 /carbon nanotubes for the hydrogen evolution reaction by experimental and calculational studies
journal, January 2019

  • Jayabal, Subramaniam; Saranya, Govindarajan; Liu, Yongqiang
  • Sustainable Energy & Fuels, Vol. 3, Issue 8
  • DOI: 10.1039/c9se00244h

Role of non-metallic atoms in enhancing the catalytic activity of nickel-based compounds for hydrogen evolution reaction
journal, January 2018

  • Zheng, Xingqun; Peng, Lishan; Li, Li
  • Chemical Science, Vol. 9, Issue 7
  • DOI: 10.1039/c7sc04851c

Phase-selective synthesis of 1T′ MoS2 monolayers and heterophase bilayers
journal, October 2018


A MoS 2 nanosheet-coated mesh for pH-induced multi-pollutant water remediation with in situ electrocatalysis
journal, January 2018

  • Qu, Ruixiang; Liu, Na; Chen, Yuning
  • Journal of Materials Chemistry A, Vol. 6, Issue 15
  • DOI: 10.1039/c8ta00685g

Vanadium doped few-layer ultrathin MoS 2 nanosheets on reduced graphene oxide for high-performance hydrogen evolution reaction
journal, January 2019

  • Singh, Ashwani Kumar; Prasad, Jagdees; Azad, Uday Pratap
  • RSC Advances, Vol. 9, Issue 39
  • DOI: 10.1039/c9ra03589c

Two-dimensional MoS 2 –melamine hybrid nanostructures for enhanced catalytic hydrogen evolution reaction
journal, January 2019

  • Kwak, In Hye; Kwon, Ik Seon; Debela, Tekalign Terfa
  • Journal of Materials Chemistry A, Vol. 7, Issue 39
  • DOI: 10.1039/c9ta07802a

Hierarchical Cobalt Sulfide/Molybdenum Sulfide Heterostructure as Bifunctional Electrocatalyst towards Overall Water Splitting
journal, November 2018


The mechanism of hydrogen adsorption on transition metal dichalcogenides as hydrogen evolution reaction catalyst
journal, January 2017

  • Wang, Jinsong; Liu, Jia; Zhang, Bao
  • Physical Chemistry Chemical Physics, Vol. 19, Issue 15
  • DOI: 10.1039/c7cp00636e

Oxygen incorporated WS 2 nanoclusters with superior electrocatalytic properties for hydrogen evolution reaction
journal, January 2018

  • Sarma, Prasad V.; Tiwary, Chandra Sekhar; Radhakrishnan, Sruthi
  • Nanoscale, Vol. 10, Issue 20
  • DOI: 10.1039/c8nr00253c

TMD-based highly efficient electrocatalysts developed by combined computational and experimental approaches
journal, January 2018

  • Zhu, Changrong (Rose); Gao, Daqiang; Ding, Jun
  • Chemical Society Reviews, Vol. 47, Issue 12
  • DOI: 10.1039/c7cs00705a

Heterostructures of MXenes and N-doped graphene as highly active bifunctional electrocatalysts
journal, January 2018


Modulating Electronic Structures of Inorganic Nanomaterials for Efficient Electrocatalytic Water Splitting
journal, March 2019

  • Du, Xinchuan; Huang, Jianwen; Zhang, Junjun
  • Angewandte Chemie International Edition, Vol. 58, Issue 14
  • DOI: 10.1002/anie.201810104

Enhancement of photocatalytic H 2 production by metal complex electrostatic adsorption on TiO 2 (B) nanosheets
journal, January 2019

  • Kong, Xiangchen; Gao, Zhonghui; Gong, Yue
  • Journal of Materials Chemistry A, Vol. 7, Issue 8
  • DOI: 10.1039/c8ta10421b

The rapid electrochemical activation of MoTe2 for the hydrogen evolution reaction
journal, October 2019


Stable Sulfur-Intercalated 1T′ MoS 2 on Graphitic Nanoribbons as Hydrogen Evolution Electrocatalyst
journal, October 2018

  • Ekspong, Joakim; Sandström, Robin; Rajukumar, Lakshmy Pulickal
  • Advanced Functional Materials, Vol. 28, Issue 46
  • DOI: 10.1002/adfm.201802744

Two dimensional MoS 2 meets porphyrins via intercalation to enhance the electrocatalytic activity toward hydrogen evolution
journal, January 2019

  • Kwon, Ik Seon; Kwak, In Hye; Abbas, Hafiz Ghulam
  • Nanoscale, Vol. 11, Issue 9
  • DOI: 10.1039/c8nr10165e

The Origin of High Activity of Amorphous MoS 2 in the Hydrogen Evolution Reaction
journal, August 2019


Ultra-high electrocatalytic activity of VS 2 nanoflowers for efficient hydrogen evolution reaction
journal, January 2017

  • Qu, Yuanju; Shao, Mengmeng; Shao, Yangfan
  • Journal of Materials Chemistry A, Vol. 5, Issue 29
  • DOI: 10.1039/c7ta03172f

Incorporation of active phase in porous MoS2 for enhanced hydrogen evolution reaction
journal, January 2020

  • Qiao, Wen; Ma, Tiantian; Xu, Xiaoyong
  • Journal of Materials Science: Materials in Electronics, Vol. 31, Issue 5
  • DOI: 10.1007/s10854-020-02959-x

Strain and defect engineered monolayer Ni-MoS 2 for pH-universal hydrogen evolution catalysis
journal, January 2019

  • Liang, Dan; Zhang, Yong-Wei; Lu, Pengfei
  • Nanoscale, Vol. 11, Issue 39
  • DOI: 10.1039/c9nr06541e

VS 2 : an efficient catalyst for an electrochemical hydrogen evolution reaction in an acidic medium
journal, January 2018

  • Das, Jiban K.; Samantara, Aneeya K.; Nayak, Arpan K.
  • Dalton Transactions, Vol. 47, Issue 39
  • DOI: 10.1039/c8dt02547a

Enhancing hydrogen evolution activity by doping and tuning the curvature of manganese-embedded carbon nanotubes
journal, January 2019

  • Liu, Haijun; Zhao, Lianming; Liu, Yonghui
  • Catalysis Science & Technology, Vol. 9, Issue 19
  • DOI: 10.1039/c9cy01174a

Engineering MoS 2 Basal Planes for Hydrogen Evolution via Synergistic Ruthenium Doping and Nanocarbon Hybridization
journal, March 2019


Liquid-Phase Exfoliated Indium-Selenide Flakes and Their Application in Hydrogen Evolution Reaction
journal, May 2018


Modulierung der elektronischen Strukturen anorganischer Nanomaterialien für eine effiziente elektrokatalytische Wasserspaltung
journal, February 2019

  • Du, Xinchuan; Huang, Jianwen; Zhang, Junjun
  • Angewandte Chemie, Vol. 131, Issue 14
  • DOI: 10.1002/ange.201810104

Molybdenum diboride nanoparticles as a highly efficient electrocatalyst for the hydrogen evolution reaction
journal, January 2017

  • Jothi, Palani R.; Zhang, Yuemei; Scheifers, Jan P.
  • Sustainable Energy & Fuels, Vol. 1, Issue 9
  • DOI: 10.1039/c7se00397h

A theoretical study on the surface and interfacial properties of Ni 3 P for the hydrogen evolution reaction
journal, January 2018

  • Hu, Jun; Zheng, Shunli; Zhao, Xin
  • Journal of Materials Chemistry A, Vol. 6, Issue 17
  • DOI: 10.1039/c8ta00437d

Electronic, magnetic, catalytic, and electrochemical properties of two-dimensional Janus transition metal chalcogenides
journal, January 2018

  • Chen, Wenzhou; Qu, Yuanju; Yao, Lingmin
  • Journal of Materials Chemistry A, Vol. 6, Issue 17
  • DOI: 10.1039/c8ta01202d

Exploration of iron borides as electrochemical catalysts for the nitrogen reduction reaction
journal, January 2019

  • Li, Qinye; Liu, Chuangwei; Qiu, Siyao
  • Journal of Materials Chemistry A, Vol. 7, Issue 37
  • DOI: 10.1039/c9ta04650j

Cracked monolayer 1T MoS 2 with abundant active sites for enhanced electrocatalytic hydrogen evolution
journal, January 2017

  • Li, Yue; Wang, Longlu; Zhang, Shuqu
  • Catalysis Science & Technology, Vol. 7, Issue 3
  • DOI: 10.1039/c6cy02649d

Impact of H-termination on the nitrogen reduction reaction of molybdenum carbide as an electrochemical catalyst
journal, January 2018

  • Li, Qinye; Qiu, Siyao; He, Lizhong
  • Physical Chemistry Chemical Physics, Vol. 20, Issue 36
  • DOI: 10.1039/c8cp04474k

Promoting proton coupled electron transfer in redox catalysts through molecular design
journal, January 2019

  • Thammavongsy, Zachary; Mercer, Ian P.; Yang, Jenny Y.
  • Chemical Communications, Vol. 55, Issue 70
  • DOI: 10.1039/c9cc05139b

Deep insights into the exfoliation properties of MAX to MXenes and the hydrogen evolution performances of 2D MXenes
journal, January 2019

  • Cheng, Yuwen; Wang, Lijuan; Song, Yan
  • Journal of Materials Chemistry A, Vol. 7, Issue 26
  • DOI: 10.1039/c9ta03859k

Few-layered 1T-MoS 2 -modified ZnCoS solid-solution hollow dodecahedra for enhanced photocatalytic hydrogen evolution
journal, January 2019

  • Mao, Qing; Chen, Jianmin; Chen, Huirong
  • Journal of Materials Chemistry A, Vol. 7, Issue 14
  • DOI: 10.1039/c8ta12526k

Template‐Assisted Synthesis of Metallic 1T′‐Sn 0.3 W 0.7 S 2 Nanosheets for Hydrogen Evolution Reaction
journal, November 2019

  • Shao, Gonglei; Xue, Xiong‐Xiong; Wu, Binbin
  • Advanced Functional Materials, Vol. 30, Issue 5
  • DOI: 10.1002/adfm.201906069

Role of Dimensionality for Photocatalytic Water Splitting: CdS Nanotube versus Bulk Structure
journal, January 2019


Synergistic Phase and Disorder Engineering in 1T-MoSe 2 Nanosheets for Enhanced Hydrogen-Evolution Reaction
journal, May 2017


Hydrogen adsorption engineering by intramolecular proton transfer on 2D nanosheets
journal, May 2018


Synergetic Exfoliation and Lateral Size Engineering of MoS 2 for Enhanced Photocatalytic Hydrogen Generation
journal, March 2018


The atomic origin of nickel-doping-induced catalytic enhancement in MoS 2 for electrochemical hydrogen production
journal, January 2019

  • Luo, Ruichun; Luo, Min; Wang, Ziqian
  • Nanoscale, Vol. 11, Issue 15
  • DOI: 10.1039/c8nr10023c

Intercalation of cobaltocene into WS 2 nanosheets for enhanced catalytic hydrogen evolution reaction
journal, January 2019

  • Kwak, In Hye; Abbas, Hafiz Ghulam; Kwon, Ik Seon
  • Journal of Materials Chemistry A, Vol. 7, Issue 14
  • DOI: 10.1039/c9ta01238a

Recent progress of TMD nanomaterials: phase transitions and applications
journal, January 2020

  • Huang, H. H.; Fan, Xiaofeng; Singh, David J.
  • Nanoscale, Vol. 12, Issue 3
  • DOI: 10.1039/c9nr08313h

Theoretical Analysis of the Galvanic Corrosion Behavior of Mg-Ge Binary Alloy
journal, January 2019

  • Luo, Zhe; Xu, Jialiang; Wang, Yaowei
  • Journal of The Electrochemical Society, Vol. 166, Issue 13
  • DOI: 10.1149/2.1061913jes

Molybdenum Sulphoselenophosphide Spheroids as an Effective Catalyst for Hydrogen Evolution Reaction
journal, January 2018


Proposal of a stable B 3 S nanosheet as an efficient hydrogen evolution catalyst
journal, January 2019

  • Wu, Hong; Li, Xingxing; Zhang, Ruiqi
  • Journal of Materials Chemistry A, Vol. 7, Issue 8
  • DOI: 10.1039/c8ta11797g

Transition metal embedded C 3 N monolayers as promising catalysts for the hydrogen evolution reaction
journal, January 2019

  • Zhao, Yameng; Ma, Dongwei; Zhang, Jing
  • Physical Chemistry Chemical Physics, Vol. 21, Issue 36
  • DOI: 10.1039/c9cp04267a

Recent Development of Metallic (1T) Phase of Molybdenum Disulfide for Energy Conversion and Storage
journal, March 2018

  • Lei, Zhendong; Zhan, Jing; Tang, Liang
  • Advanced Energy Materials, Vol. 8, Issue 19
  • DOI: 10.1002/aenm.201703482

Two-dimensional π-conjugated metal–organic nanosheets as single-atom catalysts for the hydrogen evolution reaction
journal, January 2019

  • Ji, Yujin; Dong, Huilong; Liu, Cheng
  • Nanoscale, Vol. 11, Issue 2
  • DOI: 10.1039/c8nr05900d

Agent-assisted VSSe ternary alloy single crystals as an efficient stable electrocatalyst for the hydrogen evolution reaction
journal, January 2019

  • Hu, Peng; Long, Guankui; Chaturvedi, Apoorva
  • Journal of Materials Chemistry A, Vol. 7, Issue 26
  • DOI: 10.1039/c9ta04287c

A hidden symmetry-broken phase of MoS 2 revealed as a superior photovoltaic material
journal, January 2018

  • Xu, Meiling; Chen, Yue; Xiong, Fen
  • Journal of Materials Chemistry A, Vol. 6, Issue 33
  • DOI: 10.1039/c8ta05459b

Small stoichiometric (MoS 2 ) n clusters with the 1T phase
journal, January 2018

  • Wang, Ya-Ya; Deng, Jia-Jun; Wang, Xin
  • Physical Chemistry Chemical Physics, Vol. 20, Issue 9
  • DOI: 10.1039/c7cp07914a

Urchin-like Mo 2 S 3 prepared via a molten salt assisted method for efficient hydrogen evolution
journal, January 2018

  • Zhou, Xiaowen; Zhao, Wei; Pan, Jie
  • Chemical Communications, Vol. 54, Issue 90
  • DOI: 10.1039/c8cc06714g

Emerging two-dimensional nanomaterials for electrochemical hydrogen evolution
journal, January 2017

  • Chen, Yunxu; Yang, Kena; Jiang, Bei
  • Journal of Materials Chemistry A, Vol. 5, Issue 18
  • DOI: 10.1039/c7ta00816c

Synergistic modulation in MX 2 (where M = Mo or W or V, and X = S or Se) for an enhanced hydrogen evolution reaction
journal, January 2018

  • Wang, Ran; Han, Jiecai; Zhang, Xinghong
  • Journal of Materials Chemistry A, Vol. 6, Issue 44
  • DOI: 10.1039/c8ta05912h

Computational Insights into Materials and Interfaces for Capacitive Energy Storage
journal, April 2017


Stable Active Sites on Ni 12 P 5 Surfaces for the Hydrogen Evolution Reaction
journal, May 2019


A comparative study of hydrogen evolution reaction on pseudo-monolayer WS 2 and PtS 2 : insights based on the density functional theory
journal, January 2017

  • Mir, Showkat H.; Chakraborty, Sudip; Wärnå, John
  • Catalysis Science & Technology, Vol. 7, Issue 3
  • DOI: 10.1039/c6cy02426b

Understanding the high-electrocatalytic performance of two-dimensional MoS 2 nanosheets and their composite materials
journal, January 2017

  • Jayabal, Subramaniam; Saranya, Govindarajan; Wu, Jian
  • Journal of Materials Chemistry A, Vol. 5, Issue 47
  • DOI: 10.1039/c7ta08327k

Theoretical investigation on the hydrogen evolution reaction mechanism at MoS 2 heterostructures: the essential role of the 1T/2H phase interface
journal, January 2020

  • Zhang, Tian; Zhu, Houyu; Guo, Chen
  • Catalysis Science & Technology, Vol. 10, Issue 2
  • DOI: 10.1039/c9cy01901d

Surface intercalated spherical MoS 2x Se 2(1−x) nanocatalysts for highly efficient and durable hydrogen evolution reactions
journal, January 2019

  • Lin, Bo; Lin, Zhiping; Chen, Shougang
  • Dalton Transactions, Vol. 48, Issue 23
  • DOI: 10.1039/c9dt01218d