Defective hBN-Supported Fe2N Single Cluster Catalyst for Active and Selective Electro-Reduction of Multiple CO to Propane: Theoretical Elucidation of Metal-Nonmetal Synergic Effects

Yi-Qing Liu; Zi-Yi Guo; Zi-Yang Qiu; Wei-Wei Wang; Haiping Lin; Xiang Zhao; Jing-Shuang Dang

doi:10.1021/acsami.2c13154

Defective hBN-Supported Fe₂N Single Cluster Catalyst for Active and Selective Electro-Reduction of Multiple CO to Propane: Theoretical Elucidation of Metal-Nonmetal Synergic Effects

ACS Appl Mater Interfaces. 2022 Oct 19;14(41):46657-46664. doi: 10.1021/acsami.2c13154. Epub 2022 Oct 4.

Authors

Yi-Qing Liu¹, Zi-Yi Guo¹, Zi-Yang Qiu¹, Wei-Wei Wang², Haiping Lin³, Xiang Zhao⁴, Jing-Shuang Dang¹

Affiliations

¹ Key Laboratory for Macromolecular Science of Shaanxi Province, School of Chemistry and Chemical Engineering, Shaanxi Normal University, Xi'an 710119, China.
² School of Advanced Materials and Nanotechnology, Xidian University, Xi'an 710126, China.
³ School of Physics and Information Technology, Shaanxi Normal University, Xi'an 710119, China.
⁴ School of Chemistry, Xi'an Jiaotong University, Xi'an 710049, China.

PMID: 36194561
DOI: 10.1021/acsami.2c13154

Abstract

The present work introduces the multiple CO reduction toward C₃ products promoted by a newly designed single cluster catalyst consisting of defective hBN and embedded dimerized Fe, by means of density functional theory calculations. We find the strong metal-support interactions give rise to the local strain and electron accumulation of the N coordinated with two metals and resultantly form a Fe₂N active center. The metal-nonmetal synergic effect facilitates the coadsorption and C-C coupling of triple CO molecules and finally generates propane in a highly active and selective way.

Keywords: CO reduction; C−C coupling; Density functional theory; Electro-catalysis; Hexagonal boron nitride; Synergic effect.