BNPd single-atom catalysts for selective hydrogenation of acetylene to ethylene: a density functional theory study
The mechanisms of selective hydrogenation of acetylene to ethylene on B11N12Pd single-atom catalyst were investigated through the density functional theory by using the 6-31++G** basis set. We studied the adsorption characteristics of H2 and C2H2, and simulated the reaction mechanism. We discovered...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
The Royal Society
2018-01-01
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| Series: | Royal Society Open Science |
| Subjects: | |
| Online Access: | https://royalsocietypublishing.org/doi/pdf/10.1098/rsos.171598 |