Yan Xue, XuChun Huang, ZhangE Peng, JiaChen Xu, Qian Wu, Lin Liu
{"title":"The Simulation of Adsorption and Optical Properties of Modified Zinc Oxide (001) Surface","authors":"Yan Xue, XuChun Huang, ZhangE Peng, JiaChen Xu, Qian Wu, Lin Liu","doi":"10.1134/S0036024425700438","DOIUrl":null,"url":null,"abstract":"<p>As a kind of semiconductor material, zinc oxide has gained wide attention in the field of optoelectronics and catalysis. Four systems of pure modified zinc oxide, modified zinc oxide after Ce doping, modified zinc oxide after Y doping and modified zinc oxide with Ce and Y co-doping were simulated by density functional theory. The adsorption properties and photoelectric properties of different systems were studied separately. The results show that there is competitive adsorption of formaldehyde and water molecules on the surface of modified zinc oxide. After doping, the state density of modified zinc oxide moves to the region with lower energy. The efficiency of adsorption of VOCs on the surface of modified zinc oxide is faster. The conductivity properties of modified zinc oxide are changed and the charge transfer efficiency of modified zinc oxide is improving, which indicating that the modified zinc oxide has catalytic effect.</p>","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":"99 4","pages":"833 - 848"},"PeriodicalIF":0.8000,"publicationDate":"2025-04-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Russian Journal of Physical Chemistry A","FirstCategoryId":"92","ListUrlMain":"https://link.springer.com/article/10.1134/S0036024425700438","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0
Abstract
As a kind of semiconductor material, zinc oxide has gained wide attention in the field of optoelectronics and catalysis. Four systems of pure modified zinc oxide, modified zinc oxide after Ce doping, modified zinc oxide after Y doping and modified zinc oxide with Ce and Y co-doping were simulated by density functional theory. The adsorption properties and photoelectric properties of different systems were studied separately. The results show that there is competitive adsorption of formaldehyde and water molecules on the surface of modified zinc oxide. After doping, the state density of modified zinc oxide moves to the region with lower energy. The efficiency of adsorption of VOCs on the surface of modified zinc oxide is faster. The conductivity properties of modified zinc oxide are changed and the charge transfer efficiency of modified zinc oxide is improving, which indicating that the modified zinc oxide has catalytic effect.
期刊介绍：
Russian Journal of Physical Chemistry A. Focus on Chemistry (Zhurnal Fizicheskoi Khimii), founded in 1930, offers a comprehensive review of theoretical and experimental research from the Russian Academy of Sciences, leading research and academic centers from Russia and from all over the world.
Articles are devoted to chemical thermodynamics and thermochemistry, biophysical chemistry, photochemistry and magnetochemistry, materials structure, quantum chemistry, physical chemistry of nanomaterials and solutions, surface phenomena and adsorption, and methods and techniques of physicochemical studies.
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