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- W3048370369 abstract "Single-atom catalysts(SACs) are a new research frontier in electrocatalysissuch as in the hydrogen evolution reaction (HER). Recent theoreticaland experimental studies have demonstrated that certain M–N–C(metal–nitrogen–carbon) based SACs exhibit excellentperformance for HER. Here we report a new approach to tune HER activityfor SACs by changing the size and dimensionality of the carbon substratewhile maintaining the same coordination environment. We screen the3d, 4d, and 5d transition metal SACs in N-doped 2D graphene and nanographenesof several sizes for HER using first-principles density functionaltheory (DFT). Nanographenes containing V, Rh, and Ir are predictedto have significantly enhanced HER activity compared to their 2D graphenecounterparts. We turn to machine learning to accurately predict thefree energy of hydrogen adsorption (ΔGH) based on various descriptors and compressed sensing to identifykey descriptors for activity, which can be used to further screenfor additional candidates." @default.
- W3048370369 created "2020-08-18" @default.
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- W3048370369 date "2020-08-12" @default.
- W3048370369 modified "2023-10-05" @default.
- W3048370369 title "Descriptors for Hydrogen Evolution on Single Atom Catalysts in Nitrogen-Doped Graphene" @default.
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- W3048370369 doi "https://doi.org/10.1021/acs.jpcc.0c04432" @default.
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