High-Throughput Screening of Effective Dual Atom Catalysts for the Nitric Oxide Reduction Reaction

Xiaowen Sun; Ying Dai; Baibiao Huang; Wei Wei

doi:10.1021/acs.jpclett.3c03105

High-Throughput Screening of Effective Dual Atom Catalysts for the Nitric Oxide Reduction Reaction

J Phys Chem Lett. 2023 Dec 28;14(51):11684-11690. doi: 10.1021/acs.jpclett.3c03105. Epub 2023 Dec 18.

Authors

Xiaowen Sun¹, Ying Dai¹, Baibiao Huang¹, Wei Wei¹

Affiliation

¹ School of Physics, State Key Laboratory of Crystal Materials, Shandong University, Jinan 250100, China.

PMID: 38109369
DOI: 10.1021/acs.jpclett.3c03105

Abstract

Electrochemical NO-to-NH₃ conversion has been attracting more attention in the field of green energy, which, however, imposes restrictions on the catalysts. We therefore design a family of dual atom catalysts (DACs) TM1TM2@g-CN and perform high-throughput screening to position the effective catalysts for electrocatalytic NO-to-NH₃ conversion from first-principles computations. We identify that TiCr@g-CN (-0.37 V), TiMo@g-CN (-0.36 V), and MnMo@g-CN (-0.43 V) are promising candidates with low overpotentials. In particular, we find that MoMo@g-CN can spontaneously reduce NO to NH₃, which makes it an excellent electrocatalyst for the NO reduction reaction (NORR) to be translated to experiments. In terms of the local geometry feature and local electronic structures, we unravel the origin of the high NORR activity and high selectivity of the DAC MoMo@g-CN.