Abstract
Inspired by the recently experimental discovered that the single-atom Pd1/g-C3N4 catalyst exhibited higher ethylene selectivity for hydrogenation of acetylene, we systematically investigate the mechanism of such reactions over Pd1/g-C3N4 by using the B3LYP method of density functional theory. We found that Pd1/g-C3N4 can catalytic acetylene hydrogenation with high of selectivity but low of activity energy, which is consistent with the experimental results. The diagram of the whole reaction path over single-atom Pd1/C3N4 catalyst and the corresponding energy barrier at each step.
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