单个过渡金属原子锚定在NbC上作为氮还原反应的电催化剂。
A single transition metal atom anchored on NbC as an electrocatalyst for the nitrogen reduction reaction.
作者信息
Zhang Xuanyue, Yan Likai, Su Zhongmin
机构信息
Institute of Functional Material Chemistry, Key Laboratory of Polyoxometalate Science of Ministry of Education, Faculty of Chemistry, Northeast Normal University, Changchun 130024, P. R. China.
State Key Laboratory of Supramolecular Structure and Materials, Institute of Theoretical Chemistry, College of Chemistry, Jilin University, Changchun 130021, China.
出版信息
Nanoscale. 2023 Nov 9;15(43):17508-17515. doi: 10.1039/d3nr02491a.
Nitrogen (N) reduction to produce ammonia (NH) under milder conditions is attractive as NH has been widely used in various fields. The electrocatalytic nitrogen reduction reaction (NRR) is considered to be a more moderate and green method for ammonia synthesis. Herein, using density functional theory (DFT) computations, we investigated the potential application of single-atom catalysts (SACs) toward the NRR, in which transition metal (TM, TM = Ti, V, Mn, Fe, Co, Y, Zr, Mo) atoms are supported on NbC (TM-NbC). Through our screening, Fe-NbC is highlighted from 8 candidate systems as the superior SAC for the NRR with a low limiting potential of -0.47 V. Meanwhile, a volcano plot between (NRR) and the ICOHP values of the N-H bond in *NH is established to determine the optimal ICOHP values that can be used as a simple descriptor of the NRR performance of Fe-NbC.
在更温和的条件下将氮（N）还原以生成氨（NH₃）很有吸引力，因为NH₃已在各个领域得到广泛应用。电催化氮还原反应（NRR）被认为是一种更温和且绿色的氨合成方法。在此，我们使用密度泛函理论（DFT）计算研究了单原子催化剂（SACs）在NRR中的潜在应用，其中过渡金属（TM，TM = Ti、V、Mn、Fe、Co、Y、Zr、Mo）原子负载在NbC上（TM-NbC）。通过筛选，Fe-NbC在8个候选体系中脱颖而出，成为具有-0.47 V低极限电位的NRR优异SAC。同时，建立了（NRR）与*NH中N-H键的ICOHP值之间的火山图，以确定可作为Fe-NbC的NRR性能简单描述符的最佳ICOHP值。
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