Single‐atom catalysts (SACs) possessing well‐defined active sites of singular metal atoms have gained prominence in the field of electrocatalysis as they can be tuned to enhance activity and stability
Supported single atom or nanocluster catalysts have been widely studied due to their excellent catalytic properties. Many methods to prepare such catalysts start with constructing defects on supports,
While single-atom catalysts have been widely studied experimentally and computationally due to their high potential for small molecule activation reactions, the structures and electronic details of th
In this paper, density functional theory (DFT) is used to study the hydrogen evolution catalytic mechanisms of NH3BH3 using five different catalysts, including one pristine g-C3N4 and four single meta
