Role of Peripheral Coordination Boron in Electrocatalytic Nitrogen Reduction over N-Doped Graphene-Supported Single-Atom Catalysts

Overview

Journal Molecules

Publisher MDPI

Specialty Biology

Date 2023 Jun 28

PMID 37375152

Authors

Ruijie Ma

Xintong Weng

Linghui Lin

Jia Zhao

Fenfei Wei

Sen Lin

Affiliations

Soon will be listed here.

Abstract

In this work, we investigate the effect of peripheral B doping on the electrocatalytic nitrogen reduction reaction (NRR) performance of N-doped graphene-supported single-metal atoms using density functional theory (DFT) calculations. Our results showed that the peripheral coordination of B atoms could improve the stability of the single-atom catalysts (SACs) and weaken the binding of nitrogen to the central atom. Interestingly, it was found that there was a linear correlation between the change in the magnetic moment (μ) of single-metal atoms and the change in the limiting potential (U) of the optimum NRR pathway before and after B doping. It was also found that the introduction of the B atom suppressed the hydrogen evolution reaction, thereby enhancing the NRR selectivity of the SACs. This work provides useful insights into the design of efficient SACs for electrocatalytic NRR.

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