|
|
|
题名
|
作者
|
年代
|
出处
|
被引量
|
| 1 | Metal catalyzed ethylene epoxidation:A comparative density functional theory study显示文摘Ethylene epoxidation on Ag(111), Pt(111), Rh(111) and Mo(100) has been studied by density functional theory (DFT) calculations. The results show that the adsorption energies of possible adsorbed species involved in the ethylene epoxidation increase in the order: Ag | Ruipeng Ren Yongkang Lu Xianyong Pang Guichang Wang | 2011 | Journal of Natural Gas Chemistry2011，20，3： | 0 |
| 2 | Why is metallic Pt the best catalyst for methoxy decomposition?显示文摘The decomposition of methoxy on Cu(111), Ag(111), Au(111), Ni(111), Pt(111), Pd(111), and Rh(111) has been studied in detail by the density functional theory calculations. The calculated activation barriers were successfully correlated with the coupling matrix element V 2 ad and the d-band center (ε d ) for the group IB metals and group VIII metals, respectively. By comparison of the activation energy barriers of the methoxy decomposition on different metals, it was found that Pt is the best catalyst for methoxy decomposition. The possible reason why the metallic Pt is the best catalyst has been analyzed from both the energetic data and the electronic structure information, that is, methoxy decomposition on Pt(111) has the largest exothermic behavior due to the closest p-band center of the CH 3 O among all metals after the adsorption. | Ruipeng Ren Cuiyu Niu Shaoyue Bu Yuhua Zhou Yongkang Lv Guichang Wang | 2011 | Journal of Natural Gas Chemistry2011，20，1： | 0 |
| 3 | Monitoring and evaluation of disaster risk caused by linkage failure and instability of residual coal pillar and rock strata in multi-coal seam mining显示文摘Comprehensive research methods such as literature research,theoretical analysis,numerical simulations and field monitoring have been used to analyze the disasters and characteristics caused by the linkage failure and instability of the residual coal pillars-rock strata in multi-seam mining.The effective monitoring area and monitoring design method of linkage instability of residual coal pillar-rock strata in multi-seam mining have been identified.The evaluation index and the risk assessment method of disaster risk have been established and the project cases have been applied and validated.The results show that:①The coal pillar will not only cause disaster in singleseam mining,but also more easily cause disaster in multi-seam mining.The instability of coal pillars can cause not only dynamical disasters such as rock falls and mine earthquakes,but also cause surface subsidence and other disasters.②When monitoring the linkage instability of residual coal pillar-rock strata,it is not only necessary to consider the monitoring of the apply load body(key block),the transition body(residual coal pillar)and the carrier body(interlayer rock and working face),but also to strengthen the monitoring of the fracture development height(linkage body).③According to the principles of objectivity,easy access and quantification,combined with investigation,analysis,and production and geological characteristics of this mining area,the main evaluation indexes of the degree of disaster caused by linkage instability of residual coal pillar-rock strata are determined as:microseismic energy,residual coal pillar damage degree,fracture development height.And the evaluation index classification table was also given.④According to the measured value of the evaluation index,the fuzzy comprehensive evaluation method was used to calculate the disaster risk degree in the studied mine belongs to class III,that is,medium risk level.The corresponding pressure relief technology was adopted on site,which achieved a good control effect,and also verified the accuracy and effectiveness of the risk evaluation results. | Qing Ma Xiaoli Liu Yunliang Tan Yurui Wang Ruosong Wang Enzhi Wang Xuesheng Liu Zenghui Zhao Darui Ren Weiqiang Xie Ruipeng Qian Nan Hu | 2023 | Geohazard Mechanics2023，1，4： | 0 |
| 4 | DFT study on the selective oxidation of vinyl chloride on different metal surfaces显示文摘Selective epoxidation of vinyl chloride on Ag(111), Pt(111) and Rh(111) with pre-adsorbed atomic oxygen has been studied by density functional theory (DFT) calculation with the periodic slab model. The reaction energies and activation energies of the epoxidation reaction are determined. Because of the asymmetry of vinyl chloride, three competitive reaction pathways are investigated. The results indicate that the most possible reaction pathway is pathway III. Compared the activation energies of the epoxidation reaction on Ag(111), Pt(111) and Rh(111), it is obvious that the reaction via OMMC(3) on Ag(111) is the most possible process. However, the selectivity to the target product over Ag(111) is the lowest among the three metals. The results also indicate that the formation of chloroacetaldehyde is more favorable than that of chloroepoxide. | Ruipeng Ren Ruixin Xi Xianyong Pang Yongkang Lu | 2011 | Journal of Natural Gas Chemistry2011，20，2： | 0 |
您所在的机构暂未开通此部分的功能，请联系管理员