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- W2036693853 abstract "Abstract Density functional theory on LANL2DZ level was used to optimize the geometry and electronic structures of MoO 3 cluster model before and after water molecular adsorption on its surface. The electron correlation energies of the optimized structures were calculated by using the second order Moller–Plesset perturbation theory. Results show that when the water molecule was adsorbed on the model surface, it occupied the vacant site of M O 5+ ; during this process, its conformation transformed from MoO 5 H 4 model to octahedral complex of model MoO 5 H 4 ·H 2 O. Water molecule was adsorbed by the mechanism of π electrons of atom O (in H 2 O) contributing to d orbital of central Mo atom. During this process, there was a minimum point on the potential energy surface. The process was an exothermal reaction, with adsorption heat of −91.39 kJ/mol. The results are significant for studies on use, deactivation and reactivation of this deoxidizing catalyst." @default.
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- W2036693853 date "2004-09-01" @default.
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- W2036693853 title "Density functional theoretical study of water molecular adsorption on surface of MoO3 with the cluster model" @default.
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- W2036693853 doi "https://doi.org/10.1016/j.theochem.2004.07.011" @default.
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