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B-Terminated (111) Polar Surface of BP and BAs: Promising Metal-Free Electrocatalysts with Large Reaction Regions for Nitrogen Fixation

Abstract

ABSTRACT: The nitrogen electroreduction reaction (NRR) in aqueous solutions at ambient conditions represents an attractive prospect to produce ammonia, but the development of long-term stable and low-cost catalysts with high-efficiency and high-selectivity remains a great challenge. Herein, we investigated the potential of a new class of experimentally available boron-containing materials, i.e., the cubic boron phosphide (BP) and boron arsenide (BAs), as metal-free NRR electrocatalysts by means of density functional theory (DFT) calculations. Our results revealed that gas phase N2 can be sufficiently activated on the B-terminated (111) polar surface of BP and BAs, and effectively reduced to NH3 via an enzymatic pathway with an extremely low limiting potential (-0.12 V on BP and -0.31 V on BAs, respectively). Especially, the two proposed B-terminated (111) surfaces not only have a large active region for N2 reduction, but also can significantly inhibit the competitive hydrogen evolution reaction, thus have rather high efficiency and selectivity for NRR. Therefore, the cubic BP or BAs with mainly exposed (111) facets may serve as promising metal-free NRR catalysts with superior performance.

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Publication details

The article was received on 05 Feb 2019, accepted on 12 Apr 2019 and first published on 12 Apr 2019


Article type: Paper
DOI: 10.1039/C9TA01410A
Citation: J. Mater. Chem. A, 2019, Accepted Manuscript

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    B-Terminated (111) Polar Surface of BP and BAs: Promising Metal-Free Electrocatalysts with Large Reaction Regions for Nitrogen Fixation

    Z. Chen, J. Zhao, L. Yin and Z. Chen, J. Mater. Chem. A, 2019, Accepted Manuscript , DOI: 10.1039/C9TA01410A

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