金属表面上の気体分子の解離吸着現象に関する分子動力学的解析(熱工学,内燃機関,動力など)

概要

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Dissociation phenomena of gas molecule on metal surface was analyzed by Molecular Dynamics Method. Platinum (111) surface and hydrogen were chosen to be the metal surface and the gas molecule, respectively. Embedded Atom Method was used as the interaction between the surface and the atoms in order to express the dependence of electron density. The parameters were determined so that the results such as the electron density, adsorption energy of an H atom on a Pt(111) surface and the interaction between H atoms of an H_2 molecule obtained by EAM method were consistent with that obtained by Density Functional Theory or empirical function. Collisions of a hydrogen molecule with a Platinum surface were simulated by Molecular Dynamics method and the dissociation probability was obtained. Using the results, effect of motion of the surface atoms or the hydrogen molecule on the dissociation probability was analyzed.
一般社団法人日本機械学会の論文
2008-03-25