Catalytic Reaction Mechanism of NO–CO on the ZrO2 (110) and (111) Surfaces

Author:

Cao Xuesong,Zhang Chenxi,Wang Zehua,Sun Xiaomin

Abstract

Due to the large population of vehicles, significant amounts of carbon monoxide (CO), nitrogen oxides (NOx), and unburned hydrocarbons (HC) are emitted into the atmosphere, causing serious pollution to the environment. The use of catalysis prevents the exhaust from entering the atmosphere. To better understand the catalytic mechanism, it is necessary to establish a detailed chemical reaction mechanism. In this study, the adsorption behaviors of CO and NO, the reaction of NO reduction with CO on the ZrO2 (110) and (111) surfaces was performed through periodic density functional theory (DFT) calculations. The detailed mechanism for CO2 and N2 formation mainly involved two intermediates N2O complexes and NCO species. Moreover, the existence of oxygen vacancies was crucial for NO reduction reactions. From the calculated energy, it was found that the pathway involving NCO intermediate interaction occurring on the ZrO2 (110) surface was most favorable. Gas phase N2O formation and dissociation were also considered in this study. The results indicated the role of reaction intermediates NCO and N2O in catalytic reactions, which could solve the key scientific problems and disputes existing in the current experiments.

Funder

National Natural Science Foundation of China

Natural Science Foundation of Shandong Province

Publisher

MDPI AG

Subject

Inorganic Chemistry,Organic Chemistry,Physical and Theoretical Chemistry,Computer Science Applications,Spectroscopy,Molecular Biology,General Medicine,Catalysis

同舟云学术

1.学者识别学者识别

2.学术分析学术分析

3.人才评估人才评估

"同舟云学术"是以全球学者为主线,采集、加工和组织学术论文而形成的新型学术文献查询和分析系统,可以对全球学者进行文献检索和人才价值评估。用户可以通过关注某些学科领域的顶尖人物而持续追踪该领域的学科进展和研究前沿。经过近期的数据扩容,当前同舟云学术共收录了国内外主流学术期刊6万余种,收集的期刊论文及会议论文总量共计约1.5亿篇,并以每天添加12000余篇中外论文的速度递增。我们也可以为用户提供个性化、定制化的学者数据。欢迎来电咨询!咨询电话:010-8811{复制后删除}0370

www.globalauthorid.com

TOP

Copyright © 2019-2024 北京同舟云网络信息技术有限公司
京公网安备11010802033243号  京ICP备18003416号-3