Metal catalyzed ethylene epoxidation:A comparative density functional theory study

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〈Pt〈Rh〈Mo, and the activation energies of the formation of epoxide （EtO） and acetaldehyde （Ac） follow the same order. Moreover, it is found that the smallest difference in the activation energies between EtO formation and Ac formation is shown on Ag. These results indicate that the metallic Ag shows the highest between activity and selectivity for ethylene epoxidation among the studied metal surfaces. Perhaps, the stability of OMME intermediate is the crucial factor in controlling the activity and selectivity. And the stronger the binding of OMME, the lower the activity and selectivity are. In addition, the relationships between the reaction enthalpy and activation energy on these four metal surfaces are investigated, and it is found that such a correlation is only applied for OMME（a） → EtO（a） and OMME（a） → Ac（a）, while invalid for the case of C2H4（a） ＋ O（a） → OMME（a）.

DFT study on the selective oxidation of vinyl chloride on different metal surfaces

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.

An error analysis and optimization method for combined measurement with binocular vision

The accurate measurement of surfaces of large aviation components is vital for the assessment of manufacturing and assembly quality of such components.To satisfy the measurement requirement of large-size components,most current researches pay more attention to combined measurement methods utilizing different measuring instruments,but the related researches on error analysis and optimization methods are not taken enough attention.This paper proposes a combined laser-assisted measurement method with feature enhancement techniques,and it also develops an error propagation model of the main factors affecting the overall measurement error in detail.Firstly,the surface of a large-size component is measured by the measurement system at multiple stations.Secondly,a control point coordinate system is established as a bridge to unify all local measurement data into the global coordinate system.To improve the overall measurement accuracy,the pixel extraction error as a key factor causing the overall measurement error is analyzed in detail.Next,the error propagation model is established,and some optimization strategies of layout for minimizing measurement error and transformation error are researched.Finally,experiments are carried out to verify the effectiveness of the proposed method.The results show that the measurement error of the proposed method reaches 0.073%and 0.14%with a 1 D standard ruler and a flat plate,respectively.