费托煤转化过程Fe基催化剂结构及谱学性质的理论研究
21473229
2014
B0301.化学理论与方法
温晓东
面上项目
研究员
中国科学院山西煤炭化学研究所
90万元
新型屏蔽杂化泛函;谱学研究;费托煤转化;密度泛函理论;遗传算法结构搜索
2015-01-01到2018-12-31
- 中英文摘要
- 结题摘要
- 结题报告
- 项目成果
- 项目参与人
查看更多信息请先登录或注册
查看更多信息请先登录或注册
查看更多信息请先登录或注册
| 序号 | 标题 | 类型 | 作者 |
|---|---|---|---|
| 1 | Predicting the structural and electronic properties of transition metal monoxides from bulk to surface morphology | 期刊论文 | Liu Jin-Jia;Meng Yu;Ren Pengju;Zhaorigetu Bao;Guo Wenping;Cao Dong-Bo;Li Yong-Wang;Jiao Haijun;Liu Zizhong;Jia Meilin;Yang Yong;Xu Aiju;Wen Xiao-Dong |
| 2 | Tuning Gold Nanoparticles with Chelating Ligands for Highly Efficient Electrocatalytic CO2 Reduction | 期刊论文 | Zhi Cao;Samson B Zacate;Xiaodong Sun;Jinjia Liu;Elizabeth M Hale;William P Carson;Sam B Tyndall;Jun Xu;Xingwu Liu;Xingchen Liu;Chang Song;Jheng hua Luo;Mu Jeng Cheng;Xiaodong Wen;Wei Liu |
| 3 | Insight into the structure and energy of Mo27SxOy clusters | 期刊论文 | Liu Xingchen;Cao Dongbo;Yang Tao;Li Hao;Ge Hui;Ramos Manuel;Peng Qing;Dearden Albert K.;Cao Zhi;Yang Yong;Li Yong-Wang;Wen Xiao-Dong |
| 4 | High coverage adsorption and co-adsorption of CO and H2 on Ru(0001) from DFT and thermodynamics | 期刊论文 | Zhao Peng;He Yurong;Cao Dong-Bo;Wen Xiaodong;Xiang Hongwei;Li Yong-Wang;Wang Jianguo;Jiao Haijun |
| 5 | Hagg carbide surfaces induced Pt morphological changes: a theoretical insight | 期刊论文 | He Yurong;Zhao Peng;Guo Wenping;Yang Yong;Huo Chun-Fang;Li Yong-Wang;Wen Xiao-Dong |
| 6 | Development of a reactive force field for the Fe-C interaction to investigate the carburization of iron | 期刊论文 | Lu Kuan;Huo Chun-Fang;Guo Wen-Ping;Liu Xing-Wu;Zhou Yuwei;Peng Qing;Yang Yong;Li Yong-Wang;Wen Xiao-Dong |
| 7 | Surface Activation of Transition Metal Nanoparticles for Heterogeneous Catalysis: What We Can Learn from Molecular Dynamics | 期刊论文 | Liu Xingchen;Wen Xiaodong;Hoffmann Roald |
| 8 | Chelating N-Heterocyclic Carbene Ligands Enable Tuning of Electrocatalytic CO2 Reduction to Formate and Carbon Monoxide through Surface Organometallic Chemistry | 期刊论文 | Cao Zhi;Derrick Jeffrey;Xu Jun;Gao Rui;gong ming;Nichols Eva;Smith Peter;Liu Xingwu;Wen Xiaodong;Coperet Christophe;Chang Christopher |
| 9 | A combined computational and experimental study of the adsorption of sulfur containing molecules on molybdenum disulfide nanoparticles | 期刊论文 | Yang Tao;Feng Junpeng;Liu Xingchen;Wang Yandan;Ge Hui;Cao Dongbo;Li Hao;Peng Qing;Ramos Manuel;Wen Xiao Dong;Shen Baojian |
| 10 | Promotion of the Inactive Iron Sulfide to an Efficient Hydrodesulfurization Catalyst | 期刊论文 | Li Hao;Liu Jinjia;Li Jiancong;Hu Yongfeng;Wang Wennian;Yuan Delin;Wang Yandan;Yang Tao;Li Lei;Sun Houxiang;Ren Shenyong;Zhu Xiaochun;Guo Qiaoxia;Wen Xiaodong;Li Yongwang;Shen Baojian |
| 11 | How far away are iron carbide clusters from the bulk? | 期刊论文 | Zheng Longyan;Liu Xingchen;Meng Yu;Zhou Yuwei;Guo Wenping;Peng Qing;Yang Yong;Jiao Haijun;Li Yong-Wang;Wen Xiao-Dong |
| 12 | Mössbauer Spectroscopy of Iron Carbides: From Prediction to Experimental Confirmation | 期刊论文 | Liu Xing Wu;Zhao Shu;Meng Yu;Peng Qing;Dearden Albert K;Huo Chun Fang;Yang Yong;Li Yong Wang;Wen Xiao Dong |
| 13 | Tailoring the Electronic Structure and Chemical Activity of Iron via Confining into Two-Dimensional Materials | 期刊论文 | Luo Dan;Ren Pengju;Liu Xingchen;Gao Rui;Zhou Yuwei;Guo Wenping;Yang Yong;Li Yong Wang;Wen Xiao Dong |
| 14 | A Machine-Driven Hunt for Global Reaction Coordinates of Azobenzene Photoisomerization | 期刊论文 | Tavadze Pedram;Avendaño Franco Guillermo;Ren Pengju;Wen Xiaodong;Li Yongwang;Lewis James P. |
| 15 | When Density Functional Approximations Meet Iron Oxides | 期刊论文 | Meng Yu;Liu Xing-Wu;Huo Chun-Fang;Guo Wen-Ping;Cao Dong-Bo;Peng Qing;Dearden Albert;Gonze Xavier;Yang Yong;Wang Jianguo;Jiao Haijun;Li Yongwang;Wen Xiao-Dong |
| 16 | Iron Carbides in Fischer-Tropsch Synthesis: Theoretical and Experimental Understanding in Epsilon-Iron Carbide Phase Assignment | 期刊论文 | Liu Xing Wu;Cao Zhi;Zhao Shu;Gao Rui;Meng Yu;Zhu Jian Xin;Rogers Canneron;Huo Chun Fang;Yang Yong;Li Yong Wang;Wen Xiao Dong |
| 17 | High-throughput theoretical optimization of the hydrogen evolution reaction on MXenes by transition metal modification | 期刊论文 | Li Pengkun;Zhu Jinguo;Handoko Albertus D;Zhang Ruifeng;Wang Haotian;Legut Dominik;Wen Xiaodong;Fu Zhongheng;Seh Zhi Wei;Zhang Qianfan |
| 18 | Oxide-Modified Nickel Photocatalysts for the Production of Hydrocarbons in Visible Light | 期刊论文 | Zhao Yufei;Zhao Bo;Liu Jinjia;Chen Guangbo;Gao Rui;Yao Siyu;Li Mengzhu;Zhang Qinghua;Gu Lin;Xie Jinglin;Wen Xiaodong;Wu Li-Zhu;Tung Chen-Ho;Ma Ding;Zhang Tierui |
| 19 | In Situ XRD Study on Promotional Effect of Potassium on Carburization of Spray-dried Precipitated Fe2O3 Catalysts | 期刊论文 | Niu Liwei;Liu Xingwu;Liu Xi;Lv Zhengang;Zhang Chenghua;Wen Xiaodong;Yang Yong;Li Yongwang;Xu Jian |
| 20 | Highly Tunable Selectivity for Syngas-Derived Alkenes over Zinc and Sodium-Modulated Fe5C2 Catalyst | 期刊论文 | Zhai Peng;Xu Cong;Gao Rui;Liu Xi;Li Mengzhu;Li Weizhen;Fu Xinpu;Jia Chunjiang;Xie Jinglin;Zhao Ming;Wang Xiaoping;Li Yong-Wang;Zhang Qianwen;Wen Xiao-Dong;Ma Ding |
| 21 | 费托合成铁基催化剂的设计基础: 从理论走向实践 | 期刊论文 | 晓东 温;勇 杨;宏伟 相;海军 焦;永旺 李 |
| 22 | Mössbauer Spectroscopy of Iron Carbides: From Prediction to Experimental Confirmation | 期刊论文 | Liu Xing Wu;Zhao Shu;Meng Yu;Peng Qing;Dearden Albert K;Huo Chun Fang;Yang Yong;Li Yong Wang;Wen Xiao Dong |
查看更多信息请先登录或注册
