著者

長谷川 瞬 國貞 雄治 坂口 紀史

出版者

公益社団法人 日本表面真空学会

雑誌

表面と真空 (ISSN:24335835)

巻号頁・発行日

vol.63, no.8, pp.413-418, 2020-08-10 (Released:2020-08-10)

参考文献数

24

被引用文献数

1

---

We investigated oxygen reduction reaction (ORR) activity of Pt single atoms and Pt sub-nano clusters (Pt1, Pt2 Pt3) on pristine and various light-element doped graphene using first-principles calculations based on density functional theory. We revealed that ORR activity of these systems shows so-called volcano plot with adsorption energy of an OH which is an ORR intermediate as well as bulk metal catalysts. Additionally, we note that ORR activity of Pt1 is higher than those of Pt2 and Pt3, and a support effect caused by light-elements doped graphene is more clearly observed in the cases of Pt1. Therefore, the combination of Pt1 and proper light-element doped graphene support is a promising candidate for designing a new catalyst that competes with the current fuel cell catalyst ; bulk Pt catalyst.

著者

長谷川 瞬 國貞 雄治 坂口 紀史

出版者

公益社団法人 日本表面真空学会

雑誌

表面と真空 (ISSN:24335835)

巻号頁・発行日

vol.62, no.6, pp.344-349, 2019-06-10 (Released:2019-06-10)

参考文献数

23

被引用文献数

1

---

We investigated the adsorption states and diffusion behavior of Pt and Fe atoms on pristine and various light-element-doped graphene using first-principle calculations based on density functional theory to reveal the support that can keep particle size of metal clusters for a long time. We show a weak interaction between Pt, Fe atoms and pristine graphene. The corresponding diffusion barrier for a Pt atom on pristine graphene is only 0.14 eV, which causes rapid agglomeration of Pt clusters. However, light-element-doped graphene shows large diffusion barrier for metal atoms. Notably, O, Si and P doped graphene show large diffusion barrier for both Pt and Fe atoms. Therefore, these light-element-doped graphene is a promising support for Pt and Fe clusters.