Redox behavior of a low-doped Pr-CeO₂(111) surface. A DFT+U study

详细信息    查看全文

• 作者：Brian Milberg^a ; Alfredo Juan^b ; Beatriz Irigoyen^a ; ^{beatriz@di.fcen.uba.ar}
• 关键词：DFT+U ; Pr-doped CeO2 ; Redox capacity ; Dioxygen radicals
• 刊名：Applied Surface Science
• 出版年：2017
• 出版时间：15 April 2017
• 年：2017
• 卷：401
• 期：Complete
• 页码：206-217
• 全文大小：2292 K
• 卷排序：401

文摘

Pr doping facilitates oxygen donation due to the easy formation of Pr3+/Pr4+ and Ce3+/Ce4+ redox couples. Pr doping also favors the formation of superoxide (O2−) radicals on surface O-holes. CO can be oxidized by superoxide radical forming a CO2 molecule floating on the surface. CO can also interact on the (O2−)/Pr3+ interphase and forms weakly adsorbed carbonate-type intermediates.