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Density functional theory (DFT) studies of vanadium-titanium based selective catalytic reduction (SCR) catalysts 期刊论文
JOURNAL OF ENVIRONMENTAL SCIENCES, 2020, 卷号: 90, 页码: 119-137
Authors:  Zhao, Ziwei;  Li, Erwei;  Qin, Yu;  Liu, Xiaolong;  Zou, Yang;  Wu, Heng;  Zhu, Tingyu
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Selective catalytic reduction (SCR)  Structure model  Vanadium-titanium based catalyst  Density functional theory (DFT)  Adsorption  
N-dependent ozonation efficiency over nitrogen-containing heterocyclic contaminants: A combined density functional theory study on reaction kinetics and degradation pathways 期刊论文
CHEMICAL ENGINEERING JOURNAL, 2020, 卷号: 382, 页码: 10
Authors:  Yao, Yujie;  Xie, Yongbing;  Zhao, Binran;  Zhou, Linbi;  Shi, Yanchun;  Wang, Yuxian;  Sheng, Yuxing;  Zhao, He;  Sun, Jiajun;  Cao, Hongbin
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Nitrogen heterocyclic compounds (NHCs)  Ozonation  Density functional theory (DFT)  Reaction mechanism  Degradation pathway  
Sr-Doped Cubic In2O3/Rhombohedral In2O3 Homojunction Nanowires for Highly Sensitive and Selective Breath Ethanol Sensing: Experiment and DFT Simulation Studies 期刊论文
ACS APPLIED MATERIALS & INTERFACES, 2020, 卷号: 12, 期号: 1, 页码: 1270-1279
Authors:  Song, Longfei;  Dou, Kunpeng;  Wang, Rongrong;  Leng, Ping;  Luo, Linqu;  Xi, Yan;  Kaun, Chao-Cheng;  Han, Ning;  Wang, Fengyun;  Chen, Yunfa
Favorite  |  View/Download:24/0  |  Submit date:2020/03/24
Sr-doped In2O3 nanowires  rhombohedral phase  breath ethanol sensors  high sensitivity and selectivity  density functional theory  
Integrated probing the influence of dye acceptor with several electron withdrawing groups for dye-sensitized solar cells 期刊论文
SOLAR ENERGY, 2020, 卷号: 195, 页码: 491-498
Authors:  Sun, Zhu-Zhu;  Feng, Shuai;  Ding, Wei-Lu
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Dye-sensitized solar cells  Organic dyes  Electron withdrawing group  Charge transfer  Density functional theory  
Probing impacts of pi-conjugation and multiarm on the performance of two-dimensionally expanded small molecule hole-transporting materials: A theoretical investigation 期刊论文
SYNTHETIC METALS, 2020, 卷号: 259, 页码: 10
Authors:  Sun, Zhu-Zhu;  Feng, Shuai;  Ding, Wei-Lu
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Perovskite solar cells  Hole-transporting materials  pi-Conjugation  Charge transfer  Density functional theory  
Occurrence of both hydroxyl radical and surface oxidation pathways in N-doped layered nanocarbons for aqueous catalytic ozonation 期刊论文
APPLIED CATALYSIS B-ENVIRONMENTAL, 2019, 卷号: 254, 页码: 283-291
Authors:  Wang, Yuxian;  Chen, Lulu;  Chen, Chunmao;  Xi, Jiaxin;  Cao, Hongbin;  Duan, Xiaoguang;  Xie, Yongbing;  Song, Weiyu;  Wang, Shaobin
Favorite  |  View/Download:47/0  |  Submit date:2019/09/03
Metal-free catalysis  Catalytic ozonation  Nitrogen doping  Surface oxidation  Density functional theory (DFT)  
Role of oxygen vacancies and Mn sites in hierarchical Mn2O3/LaMnO3-delta perovskite composites for aqueous organic pollutants decontamination 期刊论文
APPLIED CATALYSIS B-ENVIRONMENTAL, 2019, 卷号: 245, 页码: 546-554
Authors:  Wang, Yuxian;  Chen, Lulu;  Cao, Hongbin;  Chi, Zhaoxu;  Chen, Chunmao;  Duan, Xiaoguang;  Xie, Yongbing;  Qi, Fei;  Song, Weiyu;  Liu, Jian;  Wang, Shaobin
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Perovskites  Catalytic ozonation  Oxygen vacancies  Density functional theory  Reactive oxygen species  
Tailored synthesis of active reduced graphene oxides from waste graphite: Structural defects and pollutant-dependent reactive radicals in aqueous organics decontamination 期刊论文
APPLIED CATALYSIS B-ENVIRONMENTAL, 2018, 卷号: 229, 页码: 71-80
Authors:  Wang, Yuxian;  Cao, Hongbin;  Chen, Lulu;  Chen, Chunmao;  Duan, Xiaoguang;  Xie, Yongbing;  Song, Weiyu;  Sun, Hongqi;  Wang, Shaobin
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Reduced Graphene Oxide  Catalytic Ozonation  Defects  Density Functional Theory  Reactive Oxygen Species  
Structural and electronic analysis of Li/Al layered double hydroxides and their adsorption for CO2 期刊论文
APPLIED SURFACE SCIENCE, 2017, 卷号: 416, 页码: 411-423
Authors:  Hou, Xin-Juan;  Li, Huiquan;  He, Peng;  Sun, Zhenhua;  Li, Shaopeng
Adobe PDF(5983Kb)  |  Favorite  |  View/Download:103/0  |  Submit date:2017/07/17
Li/al Layered Double Hydroxides  Co2  Non-covalent Interaction Analysis  Density Functional Theory  
Comparison of the structures and electronic properties of sodalites containing alkali metals and alkali-earth metals and their hydrates 期刊论文
MOLECULAR SIMULATION, 2017, 卷号: 43, 期号: 12, 页码: 926-934
Authors:  Hou, Xin-Juan;  Li, Huiquan;  He, Peng;  Li, Shaopeng
Adobe PDF(5525Kb)  |  Favorite  |  View/Download:116/0  |  Submit date:2017/07/10
Sodalites  Alkali And Alkali-earth Metal Ions  Electronic Structures  Novalent Interaction Analysis  Density Functional Theory