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Based on the improved semi-empirical LEPS method, we have calculated systematically the potential energy surfaces (PES) of hydrogen molecule interacting with single crystal surfaces (110) of Fe, W, Pd and Ni. The fundamental features of the PES are investigated. From the analysis of the results calculated, the dynamics and mechanism of the adsorption of H2 on the surfaces of the above metals are qualitatively described. The conclustions inferred from our calculations are in agreement with the available experimental observations.
Based on the improved semi-empirical LEPS method, we have calculated systematically the potential energy surfaces (PES) of hydrogen molecule interacting with single crystal surfaces (110) of Fe, W, Pd and Ni. The fundamental features of the PES are investigated. From the analysis of the results calculated, the dynamics and mechanism of the adsorption of H2 on the surfaces of the above metals are qualitatively described. The conclustions inferred from our calculations are in agreement with the available experimental observations.