The reaction mechanism and selectivity of acetylene hydrogenation over Ni-Ga intermetallic compound catalysts: a density functional theory study

Dalton Transactions : an International Journal of Inorganic Chemistry
De-Ming RaoMin Wei

Abstract

Intermetallic compounds (IMCs) have shown excellent catalytic performance toward the selective hydrogenation of acetylene, but the theoretical understanding on this reaction over Ni-based IMCs is rather limited. In this work, the adsorptions of the C2species, Bader charge, projected density of states (PDOS) and the reaction pathways were calculated by the density functional theory (DFT) method to investigate the mechanism and selectivity for the acetylene hydrogenation on the (111) surface of NinGa (n = 1, 3) IMCs, with a comparative study on the pristine Ni(111) surface. The results indicate that the adsorption energy of acetylene increased along with the Ni/Ga ratio, therefore a feasible acetylene adsorption on the Ga-rich surface guaranteed a low effective barrier, leading to the best activity for the NiGa(111) surface among three surfaces. Bader charge analysis shows that electrons transferred from Ga atoms to Ni atoms and further delivered to C2species, decreasing the adsorption capacity of C2species on NiGa(111) in comparison with those on Ni(111) and Ni3Ga(111). The reaction pathway of acetylene hydrogenation to ethylene via vinyl or even over-hydrogenation to ethane via ethyl is more favorable than the pathway involving...Continue Reading

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Vienna Ab initio Simulation Package ( VASP )

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