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- W4308742486 abstract "The development of effective and non-precious electrocatalyts for hydrogen evolution reaction (HER) has attracted massive research interests. Herein, we report a density functional theory (DFT) investigation on the activation and optimization of Molybdenum disulfide (MoS2) monolayer as efficient HER electrocatalysts by cobalt-nonmetal atom (X = B, C, N, P, Se) codoping. Our results show that three CoX-MoS2 (X = C, N, and Se) catalysts display enhanced HER performance with |ΔGH|s in the range of 0.12–0.23 eV. Careful electronic structure analysis manifests that the favorable H adsorption process on the MoS2 basal plane is induced by suitable in-gap states upon codoping. Furthermore, appropriate biaxial strain can help optimize the HER performance of these co-doped systems, e.g, the ΔGHs of CoC@MoS2, CoN@MoS2, and CoSe@MoS2 reaches 0.0 eV, −0.04 eV, and −0.01 eV at 1.86% tensile strain, 5% compressive strain, and 4% compressive strain, respectively. Our work offers a highly promising catalyst for HER and guides the atomic design of more efficient non-noble electrocatalysts." @default.
- W4308742486 created "2022-11-15" @default.
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- W4308742486 date "2023-01-01" @default.
- W4308742486 modified "2023-10-13" @default.
- W4308742486 title "Metal-nonmetal atom co-doping engineered transition metal disulfide for highly efficient hydrogen evolution reaction" @default.
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- W4308742486 doi "https://doi.org/10.1016/j.ijhydene.2022.10.088" @default.
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