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Mo 2 CF 2 /WS 2 : Two-Dimensional Van Der Waals Heterostructure for Overall Water Splitting Photocatalyst from Five-Step Screening.

Jiamao HaoJun WuChengdeng WangFang ZhuXiaoqin YanYousong Gu
Published in: The journal of physical chemistry letters (2023)
With the increasing demand for renewable energy and clean energy, photocatalysis is considered an economical and feasible source of energy. In this work, we select two-dimensional (2D) materials of X 2 CT 2 (X = Cr, Hf, Mo, Sc, Ti, Zr; T = Cl, F, O, OH), Mxene, and MS 2 (M = Mo, W) to form 20 systems of 2D van der Waals (vdW) heterostructures. We establish five screening steps, and the 2D Mo 2 CF 2 /WS 2 vdW heterostructures meet all the screening conditions. Mo 2 CF 2 /WS 2 is a type II semiconductor with a band gap of 1.58 eV, proper band edge position and high solar-to-hydrogen efficiency (17.15%) and power conversion efficiency (23.4%). An excellent electron-hole recombination time of 21.2 ps and electron (hole) migration time of 149 (265) fs are obtained in the 2D Mo 2 CF 2 /WS 2 vdW heterostructure. In addition, the calculation results of Gibbs free energy show that a hydrogen reduction reaction and water oxidation reaction can proceed smoothly under the driving of photogenerated holes.
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