Density functional theory (DFT) investigation on the structure and photocatalysis properties of double-perovskite Gd1-xCaxBaCo2O5+delta (0 <= x <= 0.4)
文献类型： 外文期刊
作者： Zhang, Rong 1 ; Xiang, Bo 2 ; Xu, Lei 1 ; Xia, Liru 1 ; Lu, Chunhua 4 ;
作者机构： 1.Jiangsu Acad Agr Sci, Inst Agr Facil & Equipment, Nanjing 210014, Jiangsu, Peoples R China
2.Nanjing Forestry Univ, Coll Sci, Nanjing 210037, Jiangsu, Peoples R China
3.Minist Agr, Key Lab Protected Agr Engn Middle & Lower Reaches, Nanjing 210014, Jiangsu, Peoples R China
4.Nanjing Tech Univ, Coll Mat Sci & Engn, Nanjing 210009, Jiangsu, Peoples R China
期刊名称：RSC ADVANCES （ 影响因子：3.361； 五年影响因子：3.39 ）
ISSN： 2046-2069
年卷期： 2019 年 9 卷 35 期
页码：
收录情况： SCI
摘要： GdBaCo2O5+delta (GCBC) has been widely used in various applications because of its unique structural characteristics. However, calcium-doped GCBC materials have not been comprehensively studied in terms of their structure and catalytic properties. Based on the first-principles density functional theory, the structure and electronic density of states were revealed by experiments and simulations. Ca-doping has a great influence on the materials' crystal structure, optical absorption, and catalytic performance. Furthermore, Gd0.8Ca0.2BaCo2O5+delta show the best efficiency in the photocatalytic degradation of congo red (C32H22N6Na2O6S2). The presented Ca-doping method affects the overall band structure, electron cloud distribution, and electronic density of states to strengthen the charge-transfer between O-2p and Co-3d orbitals, and Co may be an active site. Our results provide a deep and systematic study on Gd1-xCaxBaCo2O5+delta based on theoretical calculations and experiments, including analysis of crystal structure, electron distribution, and catalytic performance.
- 相关文献
作者其他论文 更多>>
-
Transparency-enhancement and luminescent polyvinyl butyral composite coatings and their optical modulation mechanisms
作者：Zou, Chuanchao;Han, Longhui;Li, Zixuan;Ni, Yaru;Fang, Liang;Lu, Chunhua;Xu, Zhongzi;Zou, Chuanchao;Han, Longhui;Li, Zixuan;Ni, Yaru;Fang, Liang;Lu, Chunhua;Xu, Zhongzi;Zou, Chuanchao;Han, Longhui;Li, Zixuan;Ni, Yaru;Fang, Liang;Lu, Chunhua;Xu, Zhongzi;Wang, Qinglian;Zhao, Mizhen;Sun, Huimin
关键词：Polyvinyl butyral transparent coatings; Down-conversion; Anti-reflection; BaMg Al 10 O 17Eu 2+nanoparticles
-
A nanoflower-on-nanowire heterogeneous electrocatalyst for enhanced interfacial water activation in nitrate reduction reaction
作者：Yu, Jingwen;Liu, Yunliang;Fan, Cunhao;Liu, Naiyun;Li, Yaxi;Cheng, Yuanyuan;Yuan, Xinya;Zhang, Xinyue;Liu, Yixian;Li, Haitao;Yin, Jingya;Fan, Sanjun;Xu, Lei;Xu, Lei
关键词：active hydrogen; electron transfer; nitrate; ammonia
-
Synergistic Cooling Effect of Metal-Doped Red-Orange Pigments: One-Step Synthesis for Enhanced Near-Infrared Reflectance and Selective Infrared Emission
作者：Lin, Lin;Zhang, Bocheng;Zha, Keyu;Tao, Shuang;Fang, Liang;Lu, Chunhua;Xu, Zhongzi;Lin, Lin;Zhang, Bocheng;Zha, Keyu;Tao, Shuang;Fang, Liang;Lu, Chunhua;Xu, Zhongzi;Lin, Lin;Zhang, Bocheng;Zha, Keyu;Tao, Shuang;Fang, Liang;Lu, Chunhua;Xu, Zhongzi;Yin, Jialiang;Wang, Jing;Zhao, Mizhen
关键词：inorganic pigments; NIR reflectance; Li2MnO3; cooling coatings
-
Predicting the environmental fate of biodegradable mulch films: A machine learning approach for sustainable agriculture
作者：Chen, Shan;Xu, Guohailin;Chen, Jingwen;Jiang, Xizhi;Liu, Ziwen;Lin, Zhiwei;Xu, Lei;Xu, Guohailin;Zhang, Hui;Zhang, Congzhi;Zhang, Jiabao
关键词：Machine learning; Biodegradable plastic mulch film; Meta-analysis; Prediction model; Plastic pollution
-
High-value utilization of agricultural residues based on component characteristics: Potentiality and challenges
作者：Xu, Rui;Chen, Jingwen;Yan, Nina;Lou, Zhichao;Xu, Lei;Lou, Zhichao;Xu, Bingqian
关键词：Agricultural residue; Bibliometric analysis; Composition characteristics; Value-added transformation
-
The coupling effects of long-term straw return and plant selection facilitate rhizosphere nitrogen supply by promoting recruitment of core genera
作者：Xu, Lei;Zhou, Yan;Miao, Congrong;Ding, Yanfeng;Liu, Zhenghui;Li, Weiwei;Jiang, Yu;Li, Ganghua;Zhou, Yan;Zhang, Jianwei
关键词：Straw return; Paddy soil; Microbial communities; Rhizosphere; Nitrogen supply
-
Investigation of multiple mechanisms in the development of high-performance sound-insulating waterborne coatings with inorganic and organic fillers
作者：Zhou, Lei;Huang, Zijuan;Liu, Haitong;Fang, Liang;Lu, Chunhua;Xu, Zhongzi;Zhou, Lei;Huang, Zijuan;Liu, Haitong;Fang, Liang;Lu, Chunhua;Xu, Zhongzi;Zhou, Lei;Huang, Zijuan;Liu, Haitong;Fang, Liang;Lu, Chunhua;Xu, Zhongzi;Wang, Jing
关键词：Waterborne coating; Sound insulation; Organic fillers; Inorganic filler
