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First-principles study on the heterogeneous formation of environmentally persistent free radicals(EPFRs)overα-Fe2O3(0001)surface:Effect of oxygen vacancy

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Journal of Environmental Sciences 2024年第8期142卷 279-289页

作者： Wenxiao Pan Shuming He Qiao Xue Xian Liu Jianjie Fu Kang Xiao Aiqian Zhang State Key Laboratory of Environmental Chemistry and Ecotoxicology Research Center for Eco-Environmental SciencesChinese Academy of SciencesBeijing 100085China School of Environment Hangzhou Institute for Advanced StudyUniversity of Chinese Academy of SciencesHangzhou 310012China College of Resources and Environment University of Chinese Academy of SciencesBeijing 100049China Beijing Yanshan Earth Critical Zone National Research Station University of Chinese Academy of SciencesBeijing 101408China

Metal oxides with oxygen vacancies have a significant impact on catalytic activity for the transformation of organic pollutants in waste-to-energy(WtE)incineration *** study aims to investigate the influence of hematite surface oxygen point defects on the formation of environmentally persistent free radicals(EPFRs)from phenolic compounds based on the first-principles *** oxygen-deficient conditions were considered:oxygen vacancies at the top surface and on the *** simulations indicate that the adsorption strength of phenol on theα-Fe_(2)O_(3)(0001)surface is enhanced by the presence of oxygen ***,the presence of oxygen vacancies has a negative impact on the dissociation of the phenol molecule,particularly for the surface with a defective point at the top ***-kinetic parameters were established over a temperature range of300-1000 K,and lower reaction rate constants were observed for the scission of phenolic O-H bonds over the oxygen-deficient surfaces compared to the pristine *** negative effects caused by the oxygen-deficient conditions could be attributed to the local reduction of FeⅢto FeⅡ,which lower the oxidizing ability of surface reaction *** findings of this study provide us a promising approach to regulate the formation of EPFRs.

关键词： EPFR formation Phenol dissociation Oxygen-vacancy impact hematite surface First-principles calculation

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