A DFT study on the copper-single-atom modified 2D electride Ca2N monolayer for ethanol dehydrogenation

A thorough mechanistic study of ethanol, acetaldehyde, and ethylene adsorption on Cu-MOR via DFT analysis

“…In Table S3 (ESI†), the reduction in Bader charge for each copper atom in Cu 3 is approximately 0.5 e. In our previous research, we calculated the Bader charge variations for Cu 0 , Cu 1+ , and Cu 2+ , finding consistency with the changes observed in monovalent copper (Cu 4 O 2 ). 34 A similar analysis was conducted for Cu 5 using Mulliken charges, leading to comparable conclusions. 35 There seems to be an analogy between Bader charges and Mulliken charges, as they generally underestimate the ionicity degree of the binding, but remain globally proportional to the real charge distribution.…”