Catalyst Design Based on DFT Calculations: Metal Oxide Catalysts for Gas Phase NO Reduction

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• 作者：Xuesen Du ; Xiang Gao ; Wenshuo Hu ; Jinpin Yu ; Zhongyang Luo ; Kefa Cen
• 刊名：Journal of Physical Chemistry C
• 出版年：2014
• 出版时间：June 26, 2014
• 年：2014
• 卷：118
• 期：25
• 页码：13617-13622
• 全文大小：349K
• ISSN：1932-7455

文摘

A method based on theoretical DFT calculations to predict the reactivity of supported metal oxide for selective catalytic reduction (SCR) of NO with NH₃ was developed in this study. Surface acidity, oxidizing ability, and reoxidability of the reduced catalyst are crucial for a NO_x reducing catalyst. In this method, LUMO, hydrogenation, and HOMO energy of the reduced state were used to evaluate the above three properties, respectively. A series of supported metal oxides were calculated and discussed. Based on the computational results, these metal oxides were separated into three categories that can possibly act as 鈥渁ctive component鈥? 鈥減romoter鈥? and 鈥渋nactive component鈥? respectively. Experiments were performed to testify our theoretical conclusions. The comparison between experimental and theoretical results has led to an excellent match, which has proven our method to be an effective way to evaluate the reactivity of supported metal oxide for SCR of NO with NH₃.