原子?分子の運動が白金表面での水素分子の解離確率に与える影響（第2報，Pt表面の様々なサイトにおける動的効果の解析）

摘要

Effect of motion of atoms or molecules on dissociation probability was analyzed by Molecular Dynamics (MD) Method. Platinum (111) surface and hydrogen were chosen to be the metal surface and the gas molecule, respectively. In the 1st report, an Embedded Atom Method was improved to reproduce characteristics of each site of Pt(111) surface. The results show that these values obtained by DFT calculation can be reproduced by the improved EAM potential and the validity of the potential was verified. In this 2nd report, a dissociation probability at each site was obtained by MD method against impinging energy. On the other hand, the same dissociation probability was also obtained by the dissociation barrier at each site and orientation of a hydrogen molecule. These results are compared with each other and the effect of motion of atoms or molecules on dissociation probability was analysed. Consequently, the dynamic effects on dissociation probability are remarkable at top site while they are not at brg or fcc site.%白金表面上における水素分子の解離吸着現象は，近rn年，開発が急激に進められている固体高分子形燃料電rn池のアノード側反応として工学的に非常に重要であるrnばかりでなく，金属表面上における気体分子の解離吸rn着現象の基本的な系として過去に様々な研究が行われrnている．