Activating catalytic inert basal plane of molybdenum disulphide to optimize hydrogen evolution activity via defect doping and strain engineering

Gao, Guoping, Sun, Qiao, & Du, Aijun (2016) Activating catalytic inert basal plane of molybdenum disulphide to optimize hydrogen evolution activity via defect doping and strain engineering. The Journal of Physical Chemistry C. (In Press)

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Abstract

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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ID Code: 96967
Item Type: Journal Article
Refereed: Yes
DOI: 10.1021/acs.jpcc.6b04692
ISSN: 1932-7455
Divisions: Current > QUT Faculties and Divisions > Chancellery
Current > Schools > School of Chemistry, Physics & Mechanical Engineering
Current > QUT Faculties and Divisions > Science & Engineering Faculty
Deposited On: 17 Jul 2016 22:46
Last Modified: 20 Jul 2016 21:59

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