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 »
- Authors:
-
- 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}
}
Web of Science
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- Sun, Xiaoli; Wang, Zhiguo
- Beilstein Journal of Nanotechnology, Vol. 8
Assembly and Redox-Rich Hydride Chemistry of an Asymmetric Mo2S2 Platform
journal, July 2020
- McSkimming, Alex; Taylor, Jordan W.; Harman, W. Hill
- Molecules, Vol. 25, Issue 13
Earth-Abundant Electrocatalysts in Proton Exchange Membrane Electrolyzers
journal, December 2018
- Sun, Xinwei; Xu, Kaiqi; Fleischer, Christian
- Catalysts, Vol. 8, Issue 12
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
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
Phase-selective synthesis of 1T′ MoS2 monolayers and heterophase bilayers
journal, October 2018
- Liu, Lina; Wu, Juanxia; Wu, Liyuan
- Nature Materials, Vol. 17, Issue 12
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
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
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
Hierarchical Cobalt Sulfide/Molybdenum Sulfide Heterostructure as Bifunctional Electrocatalyst towards Overall Water Splitting
journal, November 2018
- Shit, Subhasis; Chhetri, Suman; Bolar, Saikat
- ChemElectroChem, Vol. 6, Issue 2
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
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
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
Heterostructures of MXenes and N-doped graphene as highly active bifunctional electrocatalysts
journal, January 2018
- Zhou, Si; Yang, Xiaowei; Pei, Wei
- Nanoscale, Vol. 10, Issue 23
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
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
The rapid electrochemical activation of MoTe2 for the hydrogen evolution reaction
journal, October 2019
- McGlynn, Jessica C.; Dankwort, Torben; Kienle, Lorenz
- Nature Communications, Vol. 10, Issue 1
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
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
The Origin of High Activity of Amorphous MoS 2 in the Hydrogen Evolution Reaction
journal, August 2019
- Wu, Longfei; Longo, Alessandro; Dzade, Nelson Y.
- ChemSusChem, Vol. 12, Issue 19
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
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
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
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
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
Engineering MoS 2 Basal Planes for Hydrogen Evolution via Synergistic Ruthenium Doping and Nanocarbon Hybridization
journal, March 2019
- Zhang, Xing; Zhou, Feng; Zhang, Shen
- Advanced Science, Vol. 6, Issue 10
Liquid-Phase Exfoliated Indium-Selenide Flakes and Their Application in Hydrogen Evolution Reaction
journal, May 2018
- Petroni, Elisa; Lago, Emanuele; Bellani, Sebastiano
- Small, Vol. 14, Issue 26
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
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
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
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
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
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
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
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
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
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
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
Role of Dimensionality for Photocatalytic Water Splitting: CdS Nanotube versus Bulk Structure
journal, January 2019
- Garg, Priyanka; Bhauriyal, Preeti; Mahata, Arup
- ChemPhysChem, Vol. 20, Issue 3
Synergistic Phase and Disorder Engineering in 1T-MoSe 2 Nanosheets for Enhanced Hydrogen-Evolution Reaction
journal, May 2017
- Yin, Ying; Zhang, Yumin; Gao, Tangling
- Advanced Materials, Vol. 29, Issue 28
Hydrogen adsorption engineering by intramolecular proton transfer on 2D nanosheets
journal, May 2018
- Lee, Hanleem; Bak, Sora; Cho, Yunhee
- NPG Asia Materials, Vol. 10, Issue 5
Synergetic Exfoliation and Lateral Size Engineering of MoS 2 for Enhanced Photocatalytic Hydrogen Generation
journal, March 2018
- Yin, Lisha; Hai, Xiao; Chang, Kun
- Small, Vol. 14, Issue 14
Hydrogenation-controlled phase transition on two-dimensional transition metal dichalcogenides and their unique physical and catalytic properties
journal, September 2016
- Qu, Yuanju; Pan, Hui; Kwok, Chi Tat
- Scientific Reports, Vol. 6, Issue 1
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
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
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
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
Molybdenum Sulphoselenophosphide Spheroids as an Effective Catalyst for Hydrogen Evolution Reaction
journal, January 2018
- Bose, Ranjith; Jothi, Vasanth Rajendiran; Koh, Beomsoo
- Small, Vol. 14, Issue 8
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
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
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
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
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
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
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
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
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
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
Cracked eight-awn star TaS 2 with fractal structures used as an efficient electrocatalyst for the hydrogen evolution reaction
journal, January 2019
- Feng, Yu; Yu, Ke; Zhu, Ziqiang
- CrystEngComm, Vol. 21, Issue 22
Computational Insights into Materials and Interfaces for Capacitive Energy Storage
journal, April 2017
- Zhan, Cheng; Lian, Cheng; Zhang, Yu
- Advanced Science, Vol. 4, Issue 7
Stable Active Sites on Ni 12 P 5 Surfaces for the Hydrogen Evolution Reaction
journal, May 2019
- Hu, Jun; Chen, Wei; Zhao, Xin
- Energy Technology, Vol. 7, Issue 6
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
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
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
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