Role of oxygen vacancy in dissociation of oxygen molecule on SOFC cathode: Ab initio molecular dynamics simulation
详细信息 查看全文
- 作者：Shinya Sugiuraa ; sugiura@alto.material.t.u-tokyo.ac.jp" class="auth_mail" title="E-mail the corresponding author ; Yasushi Shibutaa ; Kohei Shimamurab ; Masaaki Misawab ; Fuyuki Shimojob ; Shu Yamaguchia
- 关键词：ORR ; SOFC ; Cathode ; Dissociation ; Oxygen vacancy
- 刊名：Solid State Ionics
- 出版年：2016
- 出版时间：February 2016
- 年：2016
- 卷：285
- 期：Complete
- 页码：209-214
- 全文大小：1787 K
文摘
- •
ORR at the SOFC cathode is examined by ab initio molecular dynamics simulation.
- •
Oxygen quickly changes from monodentate to bidentate adsorption.
- •
The bidentate peroxide ion in the vicinity of the oxygen vacancy dissociates easily.
- •
Meeting probability of peroxide ion and oxygen vacancy limits reaction rate of the ORR.