High-Throughput Screening of Effective Dual Atom Catalysts for the Nitric Oxide Reduction Reaction
Xiaowen Sun, Ying Dai, Baibiao Huang, Wei Wei
Abstract
Electrochemical NO-to-NH 3 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-NH 3 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 NH 3, 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.