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- Title
酸化物電極触媒の計算予測.
- Authors
杉野 修; Shibghatullah Muhammady; 春山 潤; 笠松秀輔
- Abstract
Defective oxide electrocatalysts are gaining attention as a platinum substitute for the hydrogen fuel cell. Oxygen reduction reaction (ORR) catalyzed at the surface is predicted using an exhaustive first-principles approach. After investigating the equilibrium distribution of the oxygen vacancies and nitrogen impurities at a tetragonal ZrO2(101), adsorption energy of the ORR intermediates was calculated. The free energy profile depends on the defect configuration. The profile obtained for stable configurations showed that the rate-determining step is the removal of OH and the heat of the reaction is comparable to that of the defect-free surface. It is thus suggested that the role of the defects in enhancing the current density observed experimentally is possibly due to enhanced carrier supply through a defect-induced gap state.
- Publication
Vacuum & Surface Science, 2023, Vol 66, Issue 6, p349
- ISSN
2433-5835
- Publication type
Article
- DOI
10.1380/vss.66.349