Abstract:Molybdenum disulfide (MoS2) is considered one of the most likely materials that could be turned into low-cost hydrogen evolution reaction (HER) catalysts to replace noble metals in acidic medium. However, several challenges prevent MoS2 from being truly applicable, including limited number of active sites (typically only the edges are active) and poor conductivity. In this work, we perform an extensive density func- tional theory (DFT) screening of substitutional doping as a possibility to activate the otherwi… Show more
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