Unveiling the role of hydroxyl groups in glycerol as a critical descriptor for efficient electrocatalytic reforming of biomass molecules using PtCu alloy nanoparticle catalysts

Chemical Engineering Journal(2023)

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摘要
•Electrocatalytic reforming of glycerol for co-generation of electricity and valuable chemicals.•Unveiling the critical role of hydroxyl groups in glycerol for efficient conversion reaction.•Proposing the hydroxyl groups as the main descriptor with DFT calculations, via both adsorption energy and binding strength.•Correlating these findings with experimental results on the PtCu catalysts.
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关键词
Electrochemical glycerol oxidation reaction, (EGOR), PtCu catalyst, Density functional theory (DFT), Hydroxide adsorption, Crystal orbital Hamilton population (COHP)
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