School of Chemistry and Materials Engineering, Changshu Institute of Technology, Changshu, Jiangsu 215500, China.
Phys Chem Chem Phys. 2019 Nov 27;21(46):25535-25547. doi: 10.1039/c9cp04284a.
In this perspective, we review two new strategies for computational design and discovery of two-dimensional (2D) transition-metal (TM) free electro-catalysts for the oxygen reduction reaction (ORR) and the nitrogen reduction reaction (NRR). The "2D binary compound" strategy for designing ORR electro-catalysts shows promising applications, which benefits from abundant intrinsic catalytic sites for the adsorption of reaction intermediates. And with the "activated B site" strategy for designing NRR electro-catalysts, several novel NRR electro-catalysts with extremely low limiting potential are developed. Computational-simulation-driven material design from a bottom-up method could not only provide rational strategies, but also accelerate the discovery of novel materials.
在这篇观点文章中，我们综述了两种新的策略，用于计算设计和发现二维（2D）过渡金属（TM）自由氧还原反应（ORR）和氮还原反应（NRR）电催化剂。用于设计 ORR 电催化剂的“2D 二元化合物”策略具有很有前景的应用，这得益于丰富的固有催化位点，有利于反应中间体的吸附。而对于设计 NRR 电催化剂的“活化 B 位”策略，则开发了几种具有极低极限电势的新型 NRR 电催化剂。从底层向上的计算模拟驱动的材料设计不仅可以提供合理的策略，还可以加速新型材料的发现。
