期刊
CHEMCATCHEM
卷 12, 期 16, 页码 4059-4066出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/cctc.202000591
关键词
MXenes; single atom catalysts; oxygen evolution reaction; density functional theory calculation; catalytic performance
资金
- National key R&D Program of China [2018YFB0703800]
- Natural Science Fund of Shaanxi Province for distinguished Yong Scholars [2019JC-10]
MXenes have attracted great attention in the fields of energy conversion and catalysis, and have proved to be an effective supporting material for single atom catalysts (SACs). In the present study, we investigated the catalytic activity of a series mono-atomic transition-metal atoms supported by MXenes M(2)NO(2)for oxygen evolution reaction (OER) via first principle calculation. Particularly, single atom Cu site on Ti(2)NO(2)having the lowest overpotentials of 0.24 V and bonding with the reaction intermediates moderately, is the most active SAC for OER. Energetically, Cu atom prefers to be mono-atomically anchored on Ti(2)NO(2)instead of aggregating. Plus, Cu anchoring enhance the electronic states around Fermi level. Additionally,ab-initiomolecular dynamics simulations show that Cu atom is anchored on Ti2NO2, stable and isolatable at 300 K. Studies on the small molecule adsorption on Cu-Ti(2)NO(2)further prove the potential applications of Cu-Ti(2)NO(2)as active SACs for OER. Our results broaden the perception of MXenes and guide the exploration of non-noble metal based OER electrocatalysts.
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