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: | Wanqi Gong, Lihua Kang |
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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 |
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