Oxygen Reduction Reaction on Cobalt-(6)Pyrrole Cluster: Density Functional Theory Study

被引：12
|
作者：
Saputro, Adhitya G. [1 ]
Rusydi, Febdian [1 ,2 ]
Kasai, Hideaki [1 ]
Dipojono, Hermawan K. [3 ]
机构：
[1] Osaka Univ, Grad Sch Engn, Dept Appl Sci, Suita, Osaka 5650871, Japan
[2] Univ Airlangga, Dept Phys, Theoret Phys Res Grp, Jln Mulyoreso 60115, Surabaya, Indonesia
[3] Inst Teknol Bandung, Res Grp Engn Phys, Lab Comp Mat Design, Bandung 40132, Indonesia
来源：
JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN | 2012年 / 81卷 / 03期
基金：
日本科学技术振兴机构;
关键词：
cobalt-(6) pyrrole cluster; oxygen reduction reaction (ORR); density functional theory; hydrogen peroxide (H2O2) adsorption; H2O2; formation; NONPLATINUM CATALYSTS; DECOMPOSITION; ADSORPTION; MECHANISM;
D O I：
10.1143/JPSJ.81.034703
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
摘要：
We investigate the potential energy surface profile for various water formation reaction schemes on an unsupported cobalt-(6) pyrrole [Co-(6)Ppy] cluster in the vacuum state by density functional theory (DFT) calculations. We find that in the Co-(6) Ppy cluster, the formation of H2O2 is energetically not favorable. Instead of forming H2O2ad, the HO2ad + H reaction forms 2OH(ad) or O-ad + H2O immediately. The adsorption of H2O2 on the Co-(6) Ppy cluster is possible only if the H2O2 molecule comes from or forms outside of the cluster. The formation of two OH molecules instead of H2O2 on the Co-(6) Ppy cluster suggests that the oxygen reduction reaction (ORR) mechanism on the unsupported Co-(6) Ppy cluster in the vacuum state prefers the direct four-electron reduction to water.
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页数：5
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