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
Source abstract
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.
Source: openalex_inverted_index · Quality: baseline
Research context
OpenAlex topics: CO2 Reduction Techniques and Catalysts · Ammonia Synthesis and Nitrogen Reduction · Electrocatalysts for Energy Conversion
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
Affiliations
Key Laboratory for Macromolecular Science of Shaanxi Province, School of Chemistry and Chemical Engineering, Shaanxi Normal University, Xi’an 710119, China
School of Advanced Materials and Nanotechnology, Xidian University, Xi’an 710126, China
School of Physics and Information Technology, Shaanxi Normal University, Xi’an 710119, China
School of Chemistry, Xi’an Jiaotong University, Xi’an 710049, China
Funding
Central University Basic Research Fund of China · National Natural Science Foundation of China
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