2024
DOI: 10.1021/acs.jpcc.3c06475
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Stability and Electronic Structure of Nitrogen-Doped Graphene-Supported Cun (n = 1–5) Clusters in Vacuum and under Electrochemical Conditions: Toward Sensor and Catalyst Design

Márton Guba,
Tibor Höltzl

Abstract: Here, we present a detailed computational study of the stability and the electronic structure of nitrogen-doped graphene (N 4 V 2 ) supported Cu n (n = 1−5) clusters, which are promising carbon-dioxide electroreduction catalysts. The binding of the clusters to the nitrogen-doped graphene and the electronic structure of these systems were investigated under vacuum and electrochemical conditions. The stability analysis showed that among the systems, the nitrogen-doped graphene bound Cu 4 is the most stable in va… Show more

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