文献类型：期刊文献

英文题名：Optimizing electron structure of Zn-doped AgFeO2 with abundant oxygen vacancies to boost photocatalytic activity for Cr(VI) reduction and organic pollutants decomposition: DFT insights and experimental

作者：Li, Chenxi Guo, Yadan Tang, Dandan Guo, Yaoping Wang, Guanghui Jiang, Hao Li, Jun

第一作者：Li, Chenxi

通信作者：Guo, YD[1];Tang, DD[1];Wang, GH[1]

机构：[1]East China Univ Technol, State Key Lab Nucl Resources & Environm, Nanchang 330013, Jiangxi, Peoples R China;[2]Guizhou Inst Technol, Sch Resources & Environm Engn, Guiyang 550003, Peoples R China;[3]East China Univ Technol, Sch Water Resources & Environm Engn, 418 Guanglan Rd, Nanchang 330013, Peoples R China;[4]Zhengzhou Univ, Henan Inst Adv Technol, Zhengzhou 450052, Peoples R China

第一机构：East China Univ Technol, State Key Lab Nucl Resources & Environm, Nanchang 330013, Jiangxi, Peoples R China

通信机构：corresponding author), East China Univ Technol, Sch Water Resources & Environm Engn, 418 Guanglan Rd, Nanchang 330013, Peoples R China.

年份：2021

卷号：411

外文期刊名：CHEMICAL ENGINEERING JOURNAL

收录：;WOS:【SCI-EXPANDED(收录号:WOS:000626522600005)】；

基金：This work was supported by the National Natural Science Foundation of China (21966004, 41761069), the Jiangxi Provincial Natural Science Foundation (20202ACBL213006, 20202BABL203027) and (DHYC202027). The DFT calculation is supported by Supercomputer Center in Zhengzhou University (Zhengzhou).

语种：英文

外文关键词：AgFeO2; Zn doping; DFT calculation; Oxygen vacancies; Cr(VI) reduction

摘要：The density functional theory (DFT) not only is indispensable to calculate the electronic structure and chemical property of photocatalysts, but also provides guidance to the understanding of the mechanisms involved in photocatalysis. Herein, a novel Zn doped AgFeO2 was successfully constructed for enhancement of Cr(VI) reduction and azophloxine decomposition under visible light irradiation. The DFT calculation was employed to set up a Zn doped AgFeO2 model to simulate its split Zn 3d levels shift to lower energy to optimize the band structure. With Zn doped, the AgFeO2 exhibit enhanced reducing capacity. As expected, compared to unmodified AgFeO2, Zn doped AgFeO2 can reduce and remove more than 90% of Cr(VI). Based on theoretical analysis and systematic experiments, the enhanced photocatalytic of Zn doped AgFeO2 were arisen from superoxide radical (O-2(center dot-)) generation and photocarrier transfer via oxygen vacancies (OVs) enrichment, and the OVs would provide coordinatively unsaturated sites for Cr(VI) adsorption. We expect this work can provide new insights into the photocatalytic utilization of AgFeO2.