期刊
CATALYSIS LETTERS
卷 148, 期 10, 页码 2992-3002出版社
SPRINGER
DOI: 10.1007/s10562-018-2532-z
关键词
Single-atom catalyst; Selectivity; Acetylene hydrogenation; Pd-1; g-C3N4
资金
- National Natural Science Fundation of China (NSFC) [21363020]
Inspired by the recently experimental discovered that the single-atom Pd-1/g-C3N4 catalyst exhibited higher ethylene selectivity for hydrogenation of acetylene, we systematically investigate the mechanism of such reactions over Pd-1/g-C3N4 by using the B3LYP method of density functional theory. We found that Pd-1/g-C3N4 can catalytic acetylene hydrogenation with high of selectivity but low of activity energy, which is consistent with the experimental results.Graphical AbstractThe diagram of the whole reaction path over single-atom Pd-1/C3N4 catalyst and the corresponding energy barrier at each step [GRAPHICS] .
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