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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 B(11)N(12)Pd single-atom catalyst were investigated through the density functional theory by using the 6-31++G** basis set. We studied the adsorption characteristics of H(2) and C(2)H(2), and simulated the reaction mechanism. We d...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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The Royal Society Publishing
2018
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6083668/ https://www.ncbi.nlm.nih.gov/pubmed/30109043 http://dx.doi.org/10.1098/rsos.171598 |