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Exceptional stability and chemical mechanism over spinel ZnCr2O4 catalyst for HCl oxidation to Cl-2 期刊论文
MOLECULAR CATALYSIS, 2019, 卷号: 470, 页码: 82-88
Authors:  Tian, Xin;  Guo, Chenxi;  Zhong, Hong;  Zhou, Yonghua;  Xiao, Jianping
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Chlorine recycling  HCl catalytic oxidation  Spinel  Zinc chromate  Cobalt chromate  
Double-Site Ni-W Nanosheet for Best Alkaline HER Performance at High Current Density >500 mA cm(-2) 期刊论文
ADVANCED MATERIALS INTERFACES, 2019, 卷号: 6, 期号: 10, 页码: 9
Authors:  Wu, Huan;  Kong, Lingqiao;  Ji, Yujin;  Yan, Junqing;  Ding, Yimin;  Li, Youyong;  Lee, Shuit-Tong;  Liu, Shengzhong (Frank)
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alkaline hydrogen evolution reaction (HER)  electrocatalysis  Ni(111)  W doping  water splitting  
Single atom tungsten doped ultrathin alpha-Ni(OH)(2) for enhanced electrocatalytic water oxidation 期刊论文
NATURE COMMUNICATIONS, 2019, 卷号: 10, 页码: 10
Authors:  Yan, Junqing;  Kong, Lingqiao;  Ji, Yujin;  White, Jai;  Li, Youyong;  Zhang, Jing;  An, Pengfei;  Liu, Shengzhong;  Lee, Shuit-Tong;  Ma, Tianyi
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Dynamic Excited-State Intramolecular Proton Transfer Mechanisms of Two Novel 3-Hydroxyflavone-Based Chromophores in Two Different Surroundings 期刊论文
JOURNAL OF PHYSICAL CHEMISTRY A, 2019, 卷号: 123, 期号: 18, 页码: 3937-3948
Authors:  Hao, Jiaojiao;  Yang, Yang
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Theoretical elaboration about the excited state dynamical behaviors for a novel fluorescent sensor 期刊论文
JOURNAL OF PHYSICAL ORGANIC CHEMISTRY, 2019, 卷号: 32, 期号: 5, 页码: 7
Authors:  Zhang, Tianjie;  Zhang, Qiaoli;  Lu, Xuemei;  Jia, Min;  Song, Xiaoyan;  Yang, Dapeng
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charge redistribution  ESIPT  intramolecular hydrogen bond  potential energy curves  
Theoretical study of the formation mechanism of sulfur-containing gases in the CO2 gasification of lignite 期刊论文
FUEL, 2019, 卷号: 242, 页码: 398-407
Authors:  Chen, Shi-Yun;  Ding, Jun-Xia;  Li, Guang-Yue;  Wang, Jie-Ping;  Tian, Yan;  Liang, Ying-Hua
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Gasification  Lignite  Mechanism  Sulfur  ReaxFF  
Interplay Between Site Activity and Density of BCC Iron for Ammonia Synthesis Based on First-Principles Theory 期刊论文
CHEMCATCHEM, 2019, 卷号: 11, 期号: 7, 页码: 1928-1934
Authors:  Zhang, Bing-Yan;  Su, Hai-Yan;  Liu, Jin-Xun;  Li, Wei-Xue
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Heterogeneous Catalysis  Density Functional Calculations  Iron  Kinetics  Ammonia synthesis  
Theoretical exploration about excited state proton transfer mechanism for a series of phenol-quinoline compounds 期刊论文
JOURNAL OF THE CHINESE CHEMICAL SOCIETY, 2019, 卷号: 66, 期号: 4, 页码: 371-376
Authors:  Zhang, Tianjie;  Yang, Guang;  Jia, Min;  Song, Xiaoyan;  Yang, Dapeng
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ESIPT  intramolecular hydrogen bond  IR spectra  MOs  potential energy curves  
TDDFT study on aluminum and fluoride dual-sensing mechanism of a Schiff-Base sensor 期刊论文
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2019, 卷号: 211, 页码: 44-51
Authors:  Liu, Dong;  Wang, Jie-Ping;  Li, Guang-Yue;  Zhou, Can-Hua
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Sensor  Fluorescence  Excited state  TICT  ESPT  
Excited state hydrogen bond and proton transfer mechanism for (2-hydroxy-4-methoxyphenyl)(phenyl)-methanone azine: A theoretical investigation 期刊论文
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2019, 卷号: 210, 页码: 159-164
Authors:  Yang, Dapeng;  Yang, Guang;  Jia, Min;  Song, Xiaoyan;  Zhang, Qiaoli;  Zhang, Tianjie
Favorite  |  View/Download:2/0  |  Submit date:2019/06/20
Dual intramolecular hydrogen bonds  Steady state spectra  Infrared vibrational spectra  Frontier molecular orbital  Charge density difference  Potential energy surface