ACS Omega 2021 Mar 16;6(12):8662-8671. Epub 2021 Mar 16.
School of Materials Science & Engineering, Jiangsu University, Zhenjiang 212013, China.
The conversion of gaseous N to ammonia under mild conditions by artificial methods has become one of the hot topics and challenges in the field of energy research today. Accordingly, based on density function theory calculations, we comprehensively explored the d-block of metal atoms (Ti, V, Cr, Mn, Fe, Co, Ni, Nb, Mo, Ru, Rh, W, and Pt) embedded in arsenene (Ars) for different transition systems of phosphorus (P) coordination as potential electrocatalysts for N reduction reaction (NRR). By adopting a "two-step" strategy with stringent NRR catalyst screening criteria, we eventually selected Nb@P-Ars as a research object for a further in-depth NRR mechanism study. Read More