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Updated: Jul 8, 2025
Synthesis and Performance Characterizations of Transition Metal Single Atom Catalyst for Electrochemical CO2 Reduction
Published on: April 10, 2018
High-Throughput Screening of Effective Dual Atom Catalysts for the Nitric Oxide Reduction Reaction
Xiaowen Sun1, Ying Dai1, Baibiao Huang1
1School of Physics, State Key Laboratory of Crystal Materials, Shandong University, Jinan 250100, China.
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.
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