Abstract
The adsorption phenomena of H2 on Pt(111) surface were simulated by the combination of accelerated Quantum Molecular Dynamics (QMD) method and classical Molecular Dynamics (MD) method. About QMD method, only the valence orbitals were considered and a Hamiltonian matrix and an overlap integral matrix were approximated to the analytical function of the distance between the atoms. It was confirmed that the probability density function of electron obtained by this method was very consistent with the results of Density Functional Theory (DFT). About the binding energy of Pt bulk and the partial density of state (PDOS), the results obtained by this method were qualitatively consistent with each other. On the viewpoint of energy conservation and temperature control, it was confirmed that this method can simulate the reaction phenomena on the catalyst.
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