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Yuan, Xiaoze, Zhou, Yuwei, Peng, Qing, Yang, Yong, Li, Yongwang, Wen, Xiaodong. Active learning to overcome exponential-wall problem for effective structure prediction of chemical-disordered materials. NPJ COMPUTATIONAL MATERIALS[J]. 2023, 9(1): http://dx.doi.org/10.1038/s41524-023-00967-z.
Han, Yuanlong, Yuan, Jiamin, Xing, Mengjiao, Cao, Jian, Chen, Zhiqiang, Zhang, Ling, Tao, Zhichao, Liu, Zhiqiang, Zheng, Anmin, Wen, Xiaodong, Yang, Yong, Li, Yongwang. Shape selectivity of zeolite for hydroisomerization of long-chain alkanes. NEW JOURNAL OF CHEMISTRY[J]. 2023, 47(3): 1401-1412,
Wang, He, He, Yurong, Liu, XingWu, Teng, Botao, Li, Yongwang, Wen, XiaoDong. Unraveling the Detailed Interactions between the Surface Species and Nanoparticle Catalyst by a Temperature-Programed Desorption Spectrum at the Molecular Level via a Multi-Scale Simulation and Modeling Experiment. JOURNAL OF PHYSICAL CHEMISTRY C[J]. 2023, 127(11): 5299-5307, http://dx.doi.org/10.1021/acs.jpcc.2c08477.
Zhao, Jiaqi, Bai, Ya, Li, Zhenhua, Liu, Jinjia, Wang, Wei, Wang, Pu, Yang, Bei, Shi, Run, Waterhouse, Geoffrey I N, Wen, XiaoDong, Dai, Qing, Zhang, Tierui. Plasmonic Cu Nanoparticles for the Low-temperature Photo-driven Water-gas Shift Reaction. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION[J]. 2023, 62(13): e202219299-e202219299, http://dx.doi.org/10.1002/anie.202219299.
Bai, Jiawei, Liu, Xingchen, Guo, Wenping, Lei, Tingyu, Teng, Botao, Xiang, Hongwei, Wen, Xiaodong. An Efficient Way to Model Complex Iron Carbides: A Benchmark Study of DFTB2 against DFT. JOURNAL OF PHYSICAL CHEMISTRY A[J]. 2023, 127(9): 2071-2080, http://dx.doi.org/10.1021/acs.jpca.2c06805.
Chen, Xiaowen, Qin, Xuetao, Jiao, Yueyue, Peng, Mi, Diao, Jiangyong, Ren, Pengju, Li, Chengyu, Xiao, Dequan, Wen, Xiaodong, Jiang, Zheng, Wang, Ning, Cai, Xiangbin, Liu, Hongyang, Ma, Ding. Structure-dependence and metal-dependence on atomically dispersed Ir catalysts for efficient n-butane dehydrogenation. NATURE COMMUNICATIONS[J]. 2023, 14(1): http://dx.doi.org/10.1038/s41467-023-38361-4.
Xing, Mengjiao, Chen, Yunlei, Cao, Jian, Han, Yuanlong, Tao, Zhichao, Wang, Fei, Hao, Kun, Zhang, Ling, Zheng, Wentao, Xiang, Hongwei, Yang, Yong, Li, Yongwang, Wen, Xiaodong. Are olefin aromatization reactions structure sensitive over Al pairs and single Al in H-ZSM-5 Zeolite?. FUEL[J]. 2023, 333: http://dx.doi.org/10.1016/j.fuel.2022.126541.
Liu, Yubing, Yuan, Xiaoze, Lu, Kuan, Chen, Wei, Song, YuFei, Yang, Yong, Li, YongWang, Wen, XiaoDong. Initial stage of carbonization of iron during hydrocarbons dissociation: a molecular dynamics study. PHYSICAL CHEMISTRY CHEMICAL PHYSICS[J]. 2023, 25(5): 4313-4322,
Qingjing Niu, Lisha Wei, Ling Zhang, Zhengxing Qin, Kun Hao, Caixia Hu, Xiaodong Wen, Baojian Shen, Zhichao Tao, Yong Yang, Yongwang Li. Corrigendum to "Insight into stepwise dealumination in acid-treatment of IM-5 for catalytic cracking of n-heptane and Fischer-Tropsch naphtha" Microporous Mesoporous Mater. 342 (2022) 112117. MICROPOROUS AND MESOPOROUS MATERIALS. 2023, 356: http://dx.doi.org/10.1016/j.micromeso.2023.112609.
Niu, Qingjing, Wei, Lisha, Zhang, Ling, Qin, Zhengxing, Hao, Kun, Hu, Caixia, Wen, Xiaodong, Shen, Baojian, Tao, Zhichao, Yang, Yong, Li, Yongwang. Insight into stepwise dealumination in acid-treatment of IM-5 for catalytic cracking of n-heptane and Fischer-Tropsch naphtha (vol 342, 112117, 2022). MICROPOROUS AND MESOPOROUS MATERIALSnull. 2023, 356: http://dx.doi.org/10.1016/j.micromeso.2023.112609.
Zhao, Jiaqi, Liu, Jinjia, Li, Zhenhua, Wang, Kaiwen, Shi, Run, Wang, Pu, Wang, Qing, Waterhouse, Geoffrey I N, Wen, Xiaodong, Zhang, Tierui. Ruthenium-cobalt single atom alloy for CO photo-hydrogenation to liquid fuels at ambient pressures. NATURE COMMUNICATIONS[J]. 2023, 14(1): 1909-1909, http://dx.doi.org/10.1038/s41467-023-37631-5.
Qiao, Wei, Fan, Xing, Liu, Weifeng, Khan, Fahir Niaz, Zhang, Dongsheng, Han, Feiyu, Yue, Beijing Huiyu, Li, Yajiao, Dimitratos, Nikolaos, Albonetti, Stefania, Wen, Xiaodong, Yang, Yong, Besenbacher, Flemming, Li, Yongwang, Niemantsverdriet, Hans, Lin, Haiping, Su, Ren. Creating and Stabilizing an Oxidized Pd Surface under Reductive Conditions for Photocatalytic Hydrogenation of Aromatic Carbonyls. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY. 2023, http://dx.doi.org/10.1021/jacs.2c13196.
Jiao, Yueyue, Ma, Huan, Ren, Pengju, Li, Teng, Li, YongWang, Wen, XiaoDong, Jiao, Haijun. Exploring coverage-dependent chain-growth mechanisms on Ru(111) for Fischer-Tropsch synthesis. CATALYSIS SCIENCE & TECHNOLOGY[J]. 2023, 13(2): 437-456,
Jiao, Yueyue, Ma, Huan, Wang, Hui, Li, YongWang, Wen, XiaoDong, Jiao, Haijun. Temperature-dependent ethylene dissociative adsorption on ruthenium. APPLIED SURFACE SCIENCE[J]. 2023, 637: http://dx.doi.org/10.1016/j.apsusc.2023.157922.
Li, Zhenhua, Liu, Jinjia, Zhao, Jiaqi, Shi, Run, Waterhouse, Geoffrey I N, Wen, XiaoDong, Zhang, Tierui. Photo-Driven Hydrogen Production from Methanol and Water using Plasmonic Cu Nanoparticles Derived from Layered Double Hydroxides. ADVANCED FUNCTIONAL MATERIALS[J]. 2023, 33(11): 2213672-2213672,
Jia, Zhimin, Peng, Mi, Cai, Xiangbin, Chen, Yunlei, Chen, Xiaowen, Huang, Fei, Zhao, Linmin, Diao, Jiangyong, Wang, Ning, Xiao, Dequan, Wen, Xiaodong, Jiang, Zheng, Liu, Hongyang, Ma, Ding. Fully Exposed Platinum Clusters on a Nanodiamond/Graphene Hybrid for Efficient Low-Temperature CO Oxidation. ACS CATALYSIS[J]. 2022,
Lisha Wei, Hui Yang, Pengju Ren, Yong Yang, YongWang Li, Ruifeng Li, XiaoDong Wen, Haijun Jiao. Distribution of multiple Al substitution in HY zeolite and Brønsted acid strength - A periodic DFT study. MICROPOROUS AND MESOPOROUS MATERIALS. 2022, 344: http://dx.doi.org/10.1016/j.micromeso.2022.112184.
Niu, Liwei, Liu, Jinjia, Liu, Xingwu, Xu, Jian, Wen, Xiaodong, Yang, Yong, Li, Yongwang. Elucidating the effect of sodium on the carburization behaviors of a-Fe under CO or C2H4. APPLIED CATALYSIS B-ENVIRONMENTAL[J]. 2022, 315: http://dx.doi.org/10.1016/j.apcatb.2022.121527.
Jia, Zhimin, Qin, Xuetao, Chen, Yunlei, Cai, Xiangbin, Gao, Zirui, Peng, Mi, Huang, Fei, Xiao, Dequan, Wen, Xiaodong, Wang, Ning, Jiang, Zheng, Zhou, Wu, Liu, Hongyang, Ma, Ding. Fully-exposed Pt-Fe cluster for efficient preferential oxidation of CO towards hydrogen purification. NATURE COMMUNICATIONS[J]. 2022, 13(1): http://dx.doi.org/10.1038/s41467-022-34674-y.
Jin, Yu, Yang, Hui, Yu, Xin, Ren, Pengju, Yang, Yong, Xiang, Hongwei, Li, YongWang, Jiao, Haijun, Wen, Xiaodong. Unraveling the Synergetic Effect of the FeOx-Cu Model System in Catalyzing the Water-Gas Shift Reaction. JOURNAL OF PHYSICAL CHEMISTRY C[J]. 2022, 126(14): 6241-6248, http://dx.doi.org/10.1021/acs.jpcc.2c00350.
Zhao, Peng, He, Yurong, Wen, Xiaodong, Jiao, Haijun. Dissociative adsorption of H2O and CO2 on the clean and O-pre-covered high index Ru surfaces: Corrugated Ru(11-21) and stepped Ru (20-21) surfaces. SURFACE SCIENCE[J]. 2022, 715
Cao, Xu, Liu, Chunli, Zhang, Tianfu, Xu, Qian, Zhang, Dongling, Liu, Xiaotong, Jiao, Haijun, Wen, Xiaodong, Yang, Yong, Li, Yongwang, Niemantsverdriet, J W, Zhu, Junfa. Revisiting Oxygen Adsorption on Ir(100). JOURNAL OF PHYSICAL CHEMISTRY C[J]. 2022, 126(24): 10035-10044, http://dx.doi.org/10.1021/acs.jpcc.2c01237.
Bai, Ya, Liu, Jinjia, Wang, Tao, Song, YuFei, Yang, Yong, Li, YongWang, Wen, Xiaodong. Theoretical insight into the interaction between hydrogen and Hagg carbide (?-Fe5C2) surfaces. APPLIED SURFACE SCIENCE[J]. 2022, 583: http://dx.doi.org/10.1016/j.apsusc.2022.152538.
Wei, Lisha, Yang, Hui, Ren, Pengju, Yang, Yong, Li, YongWang, Li, Ruifeng, Wen, XiaoDong, Jiao, Haijun. Distribution of multiple Al substitution in HY zeolite and Bronsted acid strength- A periodic DFT study. MICROPOROUS AND MESOPOROUS MATERIALS[J]. 2022, 344: http://dx.doi.org/10.1016/j.micromeso.2022.112184.
Zhang, Wei, Ma, Caiping, Liu, Xingwu, Yang, Yong, Li, Yongwang, Wen, Xiaodong. Single-Phase theta-Fe3C Derived from Prussian Blue and Its Catalytic Application in Fischer-Tropsch Synthesis. CATALYSTS[J]. 2022, 12(10)
Huang, Fei, Peng, Mi, Chen, Yunlei, Gao, Zirui, Cai, Xiangbin, Xie, Jinglin, Xiao, Dequan, Jin, Li, Wang, Guoqing, Wen, Xiaodong, Wang, Ning, Zhou, Wu, Liu, Hongyang, Ma, Ding. Insight into the Activity of Atomically Dispersed Cu Catalysts for Semihydrogenation of Acetylene: Impact of Coordination Environments. ACS CATALYSIS[J]. 2022, 12(1): 48-57, http://dx.doi.org/10.1021/acscatal.1c04832.
Guo, Weijun, Yin, Junqing, Xu, Zhen, Li, Wentao, Peng, Zhantao, Weststrate, C J, Yu, Xin, He, Yurong, Cao, Zhi, Wen, Xiaodong, Yang, Yong, Wu, Kai, Li, Yongwang, Niemantsverdriet, J W, Zhou, Xiong. Visualization of on-surface ethylene polymerization through ethylene insertion. SCIENCE[J]. 2022, 375(6585): 1188-+, http://dx.doi.org/10.1126/science.abi4407.
Bai, Ya, Liu, Jinjia, Wang, Tao, Song, YuFei, Li, YongWang, Yang, Yong, Wen, Xiaodong. Theoretical study about adsorbed oxygen reduction over chi-Fe5C2: formation of H2O and CO2. MOLECULAR CATALYSIS[J]. 2022, 524: http://dx.doi.org/10.1016/j.mcat.2022.112236.
Yang, Hui, Geng, Xiaobin, Yang, Yong, Li, YongWang, Wen, XiaoDong, Jiao, Haijun. Mechanisms of CO(2 )hydrogenative conversion on supported Ni/ ZrO2 catalyst. APPLIED SURFACE SCIENCE[J]. 2022, 600: http://dx.doi.org/10.1016/j.apsusc.2022.154151.
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