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}
}
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Ab initio study of adsorption and diffusion of lithium on transition metal dichalcogenide monolayers
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Assembly and Redox-Rich Hydride Chemistry of an Asymmetric Mo2S2 Platform
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Earth-Abundant Electrocatalysts in Proton Exchange Membrane Electrolyzers
journal, December 2018
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Unravelling the synergy effects of defect-rich 1T-MoS 2 /carbon nanotubes for the hydrogen evolution reaction by experimental and calculational studies
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Role of non-metallic atoms in enhancing the catalytic activity of nickel-based compounds for hydrogen evolution reaction
journal, January 2018
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Phase-selective synthesis of 1T′ MoS2 monolayers and heterophase bilayers
journal, October 2018
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A MoS 2 nanosheet-coated mesh for pH-induced multi-pollutant water remediation with in situ electrocatalysis
journal, January 2018
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- 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
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Two-dimensional MoS 2 –melamine hybrid nanostructures for enhanced catalytic hydrogen evolution reaction
journal, January 2019
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Hierarchical Cobalt Sulfide/Molybdenum Sulfide Heterostructure as Bifunctional Electrocatalyst towards Overall Water Splitting
journal, November 2018
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The mechanism of hydrogen adsorption on transition metal dichalcogenides as hydrogen evolution reaction catalyst
journal, January 2017
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Oxygen incorporated WS 2 nanoclusters with superior electrocatalytic properties for hydrogen evolution reaction
journal, January 2018
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TMD-based highly efficient electrocatalysts developed by combined computational and experimental approaches
journal, January 2018
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Heterostructures of MXenes and N-doped graphene as highly active bifunctional electrocatalysts
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Modulating Electronic Structures of Inorganic Nanomaterials for Efficient Electrocatalytic Water Splitting
journal, March 2019
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Enhancement of photocatalytic H 2 production by metal complex electrostatic adsorption on TiO 2 (B) nanosheets
journal, January 2019
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The rapid electrochemical activation of MoTe2 for the hydrogen evolution reaction
journal, October 2019
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Stable Sulfur-Intercalated 1T′ MoS 2 on Graphitic Nanoribbons as Hydrogen Evolution Electrocatalyst
journal, October 2018
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Two dimensional MoS 2 meets porphyrins via intercalation to enhance the electrocatalytic activity toward hydrogen evolution
journal, January 2019
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The Origin of High Activity of Amorphous MoS 2 in the Hydrogen Evolution Reaction
journal, August 2019
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Ultra-high electrocatalytic activity of VS 2 nanoflowers for efficient hydrogen evolution reaction
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Incorporation of active phase in porous MoS2 for enhanced hydrogen evolution reaction
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Strain and defect engineered monolayer Ni-MoS 2 for pH-universal hydrogen evolution catalysis
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VS 2 : an efficient catalyst for an electrochemical hydrogen evolution reaction in an acidic medium
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Enhancing hydrogen evolution activity by doping and tuning the curvature of manganese-embedded carbon nanotubes
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Engineering MoS 2 Basal Planes for Hydrogen Evolution via Synergistic Ruthenium Doping and Nanocarbon Hybridization
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Liquid-Phase Exfoliated Indium-Selenide Flakes and Their Application in Hydrogen Evolution Reaction
journal, May 2018
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Modulierung der elektronischen Strukturen anorganischer Nanomaterialien für eine effiziente elektrokatalytische Wasserspaltung
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Molybdenum diboride nanoparticles as a highly efficient electrocatalyst for the hydrogen evolution reaction
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A theoretical study on the surface and interfacial properties of Ni 3 P for the hydrogen evolution reaction
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Electronic, magnetic, catalytic, and electrochemical properties of two-dimensional Janus transition metal chalcogenides
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Exploration of iron borides as electrochemical catalysts for the nitrogen reduction reaction
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Cracked monolayer 1T MoS 2 with abundant active sites for enhanced electrocatalytic hydrogen evolution
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Impact of H-termination on the nitrogen reduction reaction of molybdenum carbide as an electrochemical catalyst
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Promoting proton coupled electron transfer in redox catalysts through molecular design
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Deep insights into the exfoliation properties of MAX to MXenes and the hydrogen evolution performances of 2D MXenes
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Few-layered 1T-MoS 2 -modified ZnCoS solid-solution hollow dodecahedra for enhanced photocatalytic hydrogen evolution
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Template‐Assisted Synthesis of Metallic 1T′‐Sn 0.3 W 0.7 S 2 Nanosheets for Hydrogen Evolution Reaction
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Role of Dimensionality for Photocatalytic Water Splitting: CdS Nanotube versus Bulk Structure
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Synergistic Phase and Disorder Engineering in 1T-MoSe 2 Nanosheets for Enhanced Hydrogen-Evolution Reaction
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Hydrogen adsorption engineering by intramolecular proton transfer on 2D nanosheets
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Synergetic Exfoliation and Lateral Size Engineering of MoS 2 for Enhanced Photocatalytic Hydrogen Generation
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Hydrogenation-controlled phase transition on two-dimensional transition metal dichalcogenides and their unique physical and catalytic properties
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The atomic origin of nickel-doping-induced catalytic enhancement in MoS 2 for electrochemical hydrogen production
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Intercalation of cobaltocene into WS 2 nanosheets for enhanced catalytic hydrogen evolution reaction
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Recent progress of TMD nanomaterials: phase transitions and applications
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Theoretical Analysis of the Galvanic Corrosion Behavior of Mg-Ge Binary Alloy
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Molybdenum Sulphoselenophosphide Spheroids as an Effective Catalyst for Hydrogen Evolution Reaction
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Proposal of a stable B 3 S nanosheet as an efficient hydrogen evolution catalyst
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Transition metal embedded C 3 N monolayers as promising catalysts for the hydrogen evolution reaction
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Recent Development of Metallic (1T) Phase of Molybdenum Disulfide for Energy Conversion and Storage
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Two-dimensional π-conjugated metal–organic nanosheets as single-atom catalysts for the hydrogen evolution reaction
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Agent-assisted VSSe ternary alloy single crystals as an efficient stable electrocatalyst for the hydrogen evolution reaction
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A hidden symmetry-broken phase of MoS 2 revealed as a superior photovoltaic material
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Small stoichiometric (MoS 2 ) n clusters with the 1T phase
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Urchin-like Mo 2 S 3 prepared via a molten salt assisted method for efficient hydrogen evolution
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Emerging two-dimensional nanomaterials for electrochemical hydrogen evolution
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Synergistic modulation in MX 2 (where M = Mo or W or V, and X = S or Se) for an enhanced hydrogen evolution reaction
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Cracked eight-awn star TaS 2 with fractal structures used as an efficient electrocatalyst for the hydrogen evolution reaction
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Computational Insights into Materials and Interfaces for Capacitive Energy Storage
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Stable Active Sites on Ni 12 P 5 Surfaces for the Hydrogen Evolution Reaction
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A comparative study of hydrogen evolution reaction on pseudo-monolayer WS 2 and PtS 2 : insights based on the density functional theory
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Understanding the high-electrocatalytic performance of two-dimensional MoS 2 nanosheets and their composite materials
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Theoretical investigation on the hydrogen evolution reaction mechanism at MoS 2 heterostructures: the essential role of the 1T/2H phase interface
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Surface intercalated spherical MoS 2x Se 2(1−x) nanocatalysts for highly efficient and durable hydrogen evolution reactions
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