1. Theoretical study the catalytic performance and mechanism of novel designed single atom catalysts M1/2DMs for 1,3-butadiene hydrogenation.
- Author
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Yan, Zhe, Cui, Linxia, Pang, Zhe, Shi, Ke, Zhang, Mingyuan, Guo, Jiuwen, Gao, Rui, and Hao, Haigang
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CATALYST selectivity , *CATALYSTS , *HYDROGENATION , *METAL catalysts , *ACTIVATION energy , *RUTHENIUM catalysts , *CATALYTIC hydrogenation - Abstract
[Display omitted] • Single-atom catalysts M 1 /2DMs could presented high 1,3-butadiene conversions. • Single-atom catalysts M 1 /2DMs could presented high 1-butene selectivity. • Ni 1 /GR and Ni 1 /BN are the ideal catalysts for 1,3-butadiene hydrogenation. Selective hydrogenating 1,3-butadiene to butene is an important tool for the removal of 1,3-butadiene which is a by-product of olefin production. Traditional noble metal catalysts are expensive and relatively low selective for 1-butene. In order to decrease the catalyst cost and improve the 1-butene selective, single-atom catalysts were designed by doping non-noble metals single atom (Pd, Ru, Fe, Co, Ni) on two-dimensional material carriers, hexagonal BN and graphene. It is found that 1,3-butadiene tends to be dominated by mono-π-adsorption on single-atom catalysts, resulting in dissociated H atom preferentially attack the one end C C bond of 1,3-butadiene. Unlike the metallic nanomaterials, low energy barriers for the hydrogenation of 1,3-butadiene to 1-butene were obtained (Ru 1 /BN: 0.20 eV, Fe 1 /GR: 0.23 eV, Co 1 /BN: 0.36 eV, Ru 1 /GR: 0.44 eV, Co 1 /GR: 0.59 eV, Ni 1 /GR: 0.61 eV, Ni 1 /BN: 0.62 eV). The 1-butene desorption energies are smaller than the further hydrogenation energy barriers on the Pd 1 /GR, Ni 1 /GR, Pd 1 /BN Co 1 /BN and Ni 1 /BN surfaces, which indicated better selectivity on these catalysts' surfaces. By contrast, Ni 1 /GR and Ni 1 /BN single-atom catalysts would be the best catalysts among all the studied catalyst in terms of adsorption energies of feed gas, dissociation ability of H 2 , hydrogenation energy barrier and 1-butene desorption energy. [ABSTRACT FROM AUTHOR]
- Published
- 2023
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