Enhanced catalytic activity of N-heterocyclic carbene stabilized surface adatoms for CO reduction reaction.

ABSTRACT: Adatom engineering represents a highly promising opportunity for enhancing electrochemical CO reduction reaction (CORR). However, the aggregation of adatoms under typical reaction conditions often leads to a decline in catalyst activity. Recent studies have revealed that N-heterocyclic carbene (NHC) can stabilize surface adatoms. Herein, based on density functional theory calculations, we reveal a significant enhancement in the catalytic activity of Cu adatoms decorated with NHC molecules for CORR. The NHC decoration strengthens the interaction between the d_xy orbital of the Cu adatom and the p_x orbital of the C atom, reducing the energy barriers in both CO hydrogenation and C-C coupling steps. Moreover, the CORR catalytic activity of the NHC decorated adatom can be f

SUBMITTER: Gao Y 

PROVIDER: S-EPMC10713830 | biostudies-literature | 2023 Dec

REPOSITORIES: biostudies-literature