Rich B active centers in Penta-B2C as high-performance photocatalyst for nitrogen reduction von Wang, Ran, He, Chaozheng, Chen, Weixing, Zhao, Chenxu, Huo, Jinrong

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Capture and separation of CO2 on BC3 nanosheets: A DFT study von Yang, Houyong, He, Chaozheng, Fu, Ling, Huo, Jinrong, Zhao, Chenxu, Li, Xiuyuan, Song, Yan

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Defect engineering for high-selection-performance of NO reduction to NH3 over CeO2 (111) surface: A DFT study von He, Chaozheng, Sun, Risheng, Fu, Ling, Huo, Jinrong, Zhao, Chenxu, Li, Xiuyuan, Song, Yan, Wang, Sumin

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A Theoretical Evaluation of Possible N2 Reduction Mechanism on Mo2B2 von Wang, Jia, He, Chaozheng, Huo, Jinrong, Fu, Ling, Zhao, Chenxu

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Prediction of semiconducting SiP2 monolayer with negative Possion’s ratio, ultrahigh carrier mobility and CO2 capture ability von Fu, Xi, Yang, Houyong, Fu, Ling, He, Chaozheng, Huo, Jinrong, Guo, Jiyuan, Li, Liming

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Prediction of stable BC3N2 monolayer from first-principles calculations: Stoichiometry, crystal structure, electronic and adsorption properties von Yu, Jiahui, He, Chaozheng, Pu, Chunying, Fu, Ling, Zhou, Dawei, Xie, Kun, Huo, Jinrong, Zhao, Chenxu, Yu, Lingmin

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An efficient single atom catalysts Os/P3C sheet for ammonia borane dehydrogenation von He, Chaozheng, Zhang, Quan, Huo, Jinrong, Fu, Ling

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A review on hydrogen production from ammonia borane: Experimental and theoretical studies von Huo, Jinrong, Zhang, Kai, Wei, Haocong, Fu, Ling, Zhao, Chenxu, He, Chaozheng, Hu, Xincheng

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Principles for designing CO2 adsorption catalyst: Serving thermal conductivity as the determinant for reactivity von He, Chaozheng, Wang, Haotian, Fu, Ling, Huo, Jinrong, Zheng, Zhiheng, Zhao, Chenxu, An, Meng

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Turning the V site in V@2D-BC3N2 complex to high curvature state for efficient CO2 electroreduction to hydrocarbons von He, Chaozheng, Yu, Yue, Zhao, Chenxu, Huo, Jinrong

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First-principles study on Fe2B2 as efficient catalyst for nitrogen reduction reaction von Song, Wei, Wang, Jia, Fu, Ling, He, Chaozheng, Zhao, Chenxu, Guo, Yongliang, Huo, Jinrong, Dong, Guohui

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Nitrogen Reduction Reaction Catalyzed by Diatomic Metals Supported by N-Doped Graphite von Huo, Jinrong, Wei, Haocong, Zhang, Kai, Zhao, Chenxu, He, Chaozheng

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B-Doped 2D-InSe as a bifunctional catalyst for CO2/CH4 separation under the regulation of an external electric field von Zhao, Chenxu, Xi, Menghui, Huo, Jinrong, He, Chaozheng

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Formaldehyde Molecules Adsorption on Zn Doped Monolayer MoS2: A First-Principles Calculation von Li, Huili, Fu, Ling, He, Chaozheng, Huo, Jinrong, Yang, Houyong, Xie, Tingyue, Zhao, Guozheng, Dong, Guohui

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Theoretical investigation of Agn@(ZnS)42(n=6-16) using first principles: Structural, electronic and optical properties von Liu, Qing, Zhao, Hanyue, Wang, Xiaoxu, Huo, Jinrong, Li, Lu, Gao, Panpan, Qian, Ping, Su, Yanjing, Chen, Nanxian

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Computational design of BC3N2 based single atom catalyst for dramatic activation of inert CO2 and CH4 gasses into CH3COOH with ultralow CH4 dissociation barrier von Zhao, Chenxu, Xi, Menghui, Huo, Jinrong, He, Chaozheng, Fu, Ling

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Highly active Fe36Co44 bimetallic nanoclusters catalysts for hydrolysis of ammonia borane: The first-principles study von Huo, Jinrong, Wei, Haocong, Fu, Ling, Zhao, Chenxu, He, Chaozheng

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Construction of Cr-embedded graphyne electrocatalyst for highly selective reduction of CO2 to CH4: A DFT study von Fu, Ling, Wang, Ran, Zhao, Chenxu, Huo, Jinrong, He, Chaozheng, Kim, Ki-Hyun, Zhang, Wei

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Epoxidation of O2 and C3H6 on M1/PTA Single-Atom Catalyst: Theory and Calculation Simulations von Zhang, Quan, He, Chaozheng, Huo, Jinrong

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Associative vs. dissociative mechanism: Electrocatalysis of nitric oxide to ammonia von He, Chaozheng, Wang, Jia, Fu, Ling, Zhao, Chenxu, Huo, Jinrong

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