Theoretical study of the alkaline hydrogen oxidation reaction on Ni-Based nanocluster Catalysts: Effects of graphene supports and dopants
Source abstract
Abstract
Abstract The Ni-based catalysts are considered to be the most promising non-noble metal catalysts for the hydrogen oxidation reaction (HOR) in alkaline fuel cells (AFCs). However, their further optimization is restricted by the unclear HOR mechanism. In this work, the density functional theory calculations were carried out to study the alkaline HOR on pure Ni13 and Ni13 supported on graphene (Ni13/G) and B- and N-doped graphene (Ni13/BG and Ni13/NG). The calculations indicate that the HOR proceeds preferentially through the Tafel-Volmer mechanism, in which the adsorption of H* plays a dominant role in the HOR activity. The graphene support and B/N dopants can apparently lower the d-band center of Ni13, thereby weakening the adsorption of H*, which leads to the HOR activity sequence of Ni13
Source: openaire · Quality: candidate unverified · Source record ↗
Research context
OpenAlex topics: Electrocatalysts for Energy Conversion · Advanced battery technologies research · Catalytic Processes in Materials Science
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
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