Single Pd-doped arsenene coordinated with nitrogen atoms as an electrocatalyst for effective chlorine evolution...

We designed a series of single transition metal-anchored arsenene coordinated with nitrogen atoms (TMN_x@As) as electrocatalysts for chlorine evolution reaction (CER). Density functional theory (DFT) and machine learning were employed to investigate the catalytic activity of TMN_x@As. It is found that the performance of TMN_x@As is the best when the transition metal is Pd and the nitrogen coordination content is 66.67%. The catalytic activity of TMN_x@As for chlorine evolution reaction is mainly determined by the covalent radius (R_c) and atomic non-bonded radius (R_a) of the transition metal and the fraction of N atoms in metal's coordinating atoms (f_N).