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Density functional theory calculations were performed to study the adsorption and dissociation of methane as well as syngas formation over Ni(111) and NiPt(111) aiming to gain insight into the effect of Ni(111) surface alloying on partial oxidation of methane (POM). Results show that Pt-doped Ni(111) surface is beneficial to the adsorption of CHx and H species while unfavorable to the desorption of...
Using the quantum chemistry calculation module based on density functional theory (DFT), the stable adsorption states of Ni 4 cluster on the surface of α-Al 2 O 3 (0001) was investigated firstly, and then the most stable adsorption configuration was selected as the representative model of supported Ni 4 /α-Al 2 O 3 (0001) catalyst to investigate the...
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