Accuracy of Density Functional Theory on the Kubas Interaction: the Adsorption Energies of V（H2）n+（n =1～6）
Author(s): HAO Ai-qin, JIA Jian-feng, School of Chemistry and Material Science, Shanxi Normal University, Analytical & Testing Center, Shanxi Normal University
Pages: 68-76
Year: 2014 Issue: 2
Journal: Journal of Shanxi Normal University(Natural Science Edition)
Keyword: density functional theory; Kubas interaction; zero-point energy; basis set superposition error;
Abstract: The structures and successive hydrogen adsorption energies of V(H2)+n(n =1 ~6) were theoretically investigated by using different density functional theory methods with Gaussian09 and DMol3package.The calculation results were compared with experimental results.Among all fifteen DFT methods considered,TPSS,CAM-B3LYP and PBE1PBE methods gave out the most reliable adsorption energies,which agreed well with the experimental results.The WB97XD methods also could give reliable results.The reliability of B3LYP was lower than that of WB97XD for V(H2)+n(n =1 ~6).The results of perturbation theory MP2 deviated from the experimental results distinctly.Zero point energies had great impact on the hydrogen adsorption energies,while basis set superposition error nearly could be ignored in our calculations.For DMol3package,the best results were obtained with B3LYP/DNP method.
Pages: 68-76
Year: 2014 Issue: 2
Journal: Journal of Shanxi Normal University(Natural Science Edition)
Keyword: density functional theory; Kubas interaction; zero-point energy; basis set superposition error;
Abstract: The structures and successive hydrogen adsorption energies of V(H2)+n(n =1 ~6) were theoretically investigated by using different density functional theory methods with Gaussian09 and DMol3package.The calculation results were compared with experimental results.Among all fifteen DFT methods considered,TPSS,CAM-B3LYP and PBE1PBE methods gave out the most reliable adsorption energies,which agreed well with the experimental results.The WB97XD methods also could give reliable results.The reliability of B3LYP was lower than that of WB97XD for V(H2)+n(n =1 ~6).The results of perturbation theory MP2 deviated from the experimental results distinctly.Zero point energies had great impact on the hydrogen adsorption energies,while basis set superposition error nearly could be ignored in our calculations.For DMol3package,the best results were obtained with B3LYP/DNP method.
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