Activating Catalytic Inert Basal Plane of Molybdenum Disulfide to Optimize Hydrogen Evolution Activity via Defect Doping and Strain Engineering | Zendy

Guoping Gao | Zendy; Qiao Sun | Zendy; Aijun Du | Zendy

Open Access

Activating Catalytic Inert Basal Plane of Molybdenum Disulfide to Optimize Hydrogen Evolution Activity via Defect Doping and Strain Engineering

Author(s) -

Guoping Gao,

Qiao Sun,

Aijun Du

Publication year - 2016

Publication title -

the journal of physical chemistry c

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.401

H-Index - 289

eISSN - 1932-7455

pISSN - 1932-7447

DOI - 10.1021/acs.jpcc.6b04692

Subject(s) - molybdenum disulfide , heteroatom , catalysis , doping , hydrogen , materials science , density functional theory , molybdenum , inert , platinum , sulfur , active site , chemical engineering , chemistry , inorganic chemistry , computational chemistry , organic chemistry , metallurgy , optoelectronics , ring (chemistry) , engineering

Molybdenum disulphide (MoS2) is a promising alternative hydrogen evolution reaction (HER) catalyst to high cost platinum (Pt) due to its large surface area, low-cost, easy preparation and earth-abundance. The HER efficiency of MoS2 remains low, because only the edge S-sites are active for the HER. In this work, two practical strategies, heteroatom doping (Rh, Pd, and Ag) and strain engineering are proposed to activate the inert in-plane S-site for the HER. Our density function theory calculations demonstrate that doping MoS2 with heteroatom can trigger the HER activity of the S atoms next to the doping atoms, with a negative hydrogen adsorption free energy (〖∆G〗_(H^*)^0). The negative 〖∆G〗_(H^*)^0 can be further significantly optimized by a small compressive strain. Therefore, the combination of heteroatom-doping and a small compressive strain can yield an ideal value of hydrogen binding free energy (〖∆G〗_(H^*)^0=0 eV) for HER. Our results highlight an innovative avenue to optimize the HER performance of MoS2

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