Quantum Tunnelling Driven H2 Formation on Graphene

It is commonly believed that it is unfavorable for adsorbed H atoms on carbonaceous surfaces to form H2 without the help of incident H atoms. Using ring-polymer instanton theory to describe multidimensional tunnelling effects, combined with ab initio electronic structure calculations, we find that t...

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Veröffentlicht in:	The journal of physical chemistry letters 2022-04, Vol.13 (14), p.3173-3181
Hauptverfasser:	Han, Erxun, Fang, Wei, Stamatakis, Michail, Richardson, Jeremy O, Chen, Ji
Format:	Artikel
Sprache:	eng
Schlagworte:	Physical Insights into Chemistry, Catalysis, and Interfaces
Online-Zugang:	Volltext
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