{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,4,10]],"date-time":"2026-04-10T12:29:29Z","timestamp":1775824169303,"version":"3.50.1"},"reference-count":41,"publisher":"MDPI AG","issue":"24","license":[{"start":{"date-parts":[[2019,12,5]],"date-time":"2019-12-05T00:00:00Z","timestamp":1575504000000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["21607011"],"award-info":[{"award-number":["21607011"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["21976109"],"award-info":[{"award-number":["21976109"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"name":"Key Research and Development Project of Shandong Province","award":["2019GSF109021"],"award-info":[{"award-number":["2019GSF109021"]}]},{"name":"Key Research and Development Project of Shandong Province","award":["2019GSF109037"],"award-info":[{"award-number":["2019GSF109037"]}]},{"DOI":"10.13039\/501100007129","name":"Natural Science Foundation of Shandong Province","doi-asserted-by":"publisher","award":["ZR2018MB043"],"award-info":[{"award-number":["ZR2018MB043"]}],"id":[{"id":"10.13039\/501100007129","id-type":"DOI","asserted-by":"publisher"}]},{"name":"The Fundamental Research Funds of Shandong University","award":["2018JC027"],"award-info":[{"award-number":["2018JC027"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["IJMS"],"abstract":"<jats:p>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.<\/jats:p>","DOI":"10.3390\/ijms20246129","type":"journal-article","created":{"date-parts":[[2019,12,5]],"date-time":"2019-12-05T11:16:23Z","timestamp":1575544583000},"page":"6129","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":9,"title":["Catalytic Reaction Mechanism of NO\u2013CO on the ZrO2 (110) and (111) Surfaces"],"prefix":"10.3390","volume":"20","author":[{"given":"Xuesong","family":"Cao","sequence":"first","affiliation":[{"name":"Environment Research Institute, Shandong University, Qingdao 266200, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Chenxi","family":"Zhang","sequence":"additional","affiliation":[{"name":"College of Biological and Environmental Engineering, Binzhou University, Binzhou 256600, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Zehua","family":"Wang","sequence":"additional","affiliation":[{"name":"Environment Research Institute, Shandong University, Qingdao 266200, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Xiaomin","family":"Sun","sequence":"additional","affiliation":[{"name":"Environment Research Institute, Shandong University, Qingdao 266200, China"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"1968","published-online":{"date-parts":[[2019,12,5]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"457","DOI":"10.1080\/01614949308013915","article-title":"Nitric Oxide Catalysis in Automotive Exhaust Systems","volume":"35","author":"Taylor","year":"1993","journal-title":"Catal. 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