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)
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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|Item Type:||Journal Article|
|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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