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author:

Ye, Kongqiang (Ye, Kongqiang.) [1] | Lai, Lianfeng (Lai, Lianfeng.) [2] | Li, Minglin (Li, Minglin.) [3] (Scholars:李明林) | Luo, Jing (Luo, Jing.) [4] | Wu, Bo (Wu, Bo.) [5] (Scholars:吴波) | Ren, Zhiying (Ren, Zhiying.) [6] (Scholars:任志英)

Indexed by:

EI Scopus SCIE

Abstract:

Perfect monolayer molybdenum disulfide (MoS2) is a promising catalyst for the hydrogen evolution reaction (HER) and the dissociation of water molecules, but its surface severely limits the catalytic properties of the material. The known active sites are marginal and include protocell (MoS2) and single atom (Mo, S) vacancies. In this article, we used the first-principles density functional theory (DFT) calculations to study the effect of strain engineering on the catalytic activity of V-Mo-SLMoS2 for the HER. We found that the strain effect on the HER catalytic activity of V-Mo-SLMoS2 was achieved by changing the interaction between the S and Mo around the vacancy. A 4.5% biaxial compressive strain was optimal, and the Gibbs free energy is only -0.03eV and -0.04eV at the active site.

Keyword:

Adsorption Energy states Hydrogen Metals Molybdenum nanomaterials Quantum computing strain Strain Sulfur

Community:

  • [ 1 ] [Ye, Kongqiang]Fuzhou Univ, Coll Mech Engn & Automat, Fuzhou 350108, Peoples R China
  • [ 2 ] [Li, Minglin]Fuzhou Univ, Coll Mech Engn & Automat, Fuzhou 350108, Peoples R China
  • [ 3 ] [Ren, Zhiying]Fuzhou Univ, Coll Mech Engn & Automat, Fuzhou 350108, Peoples R China
  • [ 4 ] [Wu, Bo]Fuzhou Univ, Coll Mat Sci & Engn, Fuzhou 350108, Peoples R China
  • [ 5 ] [Lai, Lianfeng]Ningde Normal Univ, Coll Informat & Mech & Elect Engn, Ningde 352100, Peoples R China
  • [ 6 ] [Li, Minglin]Fuzhou Univ, Fujian Key Lab Med Instrumentat & Pharmaceut Tech, Fuzhou 350108, Fujian, Peoples R China
  • [ 7 ] [Luo, Jing]Xiamen Tungsten Co Ltd, Xiamen 361006, Peoples R China

Reprint 's Address:

  • 李明林

    [Li, Minglin]Fuzhou Univ, Coll Mech Engn & Automat, Fuzhou 350108, Peoples R China

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Source :

IEEE TRANSACTIONS ON NANOTECHNOLOGY

ISSN: 1536-125X

Year: 2020

Volume: 19

Page: 192-196

2 . 5 7

JCR@2020

2 . 1 0 0

JCR@2023

ESI Discipline: ENGINEERING;

ESI HC Threshold:132

JCR Journal Grade:2

CAS Journal Grade:3

Cited Count:

WoS CC Cited Count: 3

SCOPUS Cited Count: 3

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 4

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