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| 1 | Influence of drying and calcination temperatures for Ce-Cu-Al trimetallic composite catalyst on simultaneous removal H_(2)S and PH_(3):Experimental and DFT studies显示文摘This work explored the influences of the drying and calcination temperatures on a Ce-Cu-Al trimetallic composite catalyst for the simultaneous removal of H_(2)S and PH_(3).The effects of both temperatures on the structural features and activity were examined.The density functional theory method was used to calculate adsorption energies and further analyze their adsorption behavior on different slabs.Experiments revealed suitable drying and calcination temperatures to be 60 and 500℃,respectively.The capacity reached 323.8 and 288.1 mg/g.Adjusting drying temperature to 60℃is more inclined to form larger and structured grains of CuO.Rising calcinating temperature to 500℃could increase the grain size and redox capacity of CuO to promote performance.Higher temperatures would destroy the surface structure and lead to a crystal phase transformation,which was that the CuO and Al_(2)O_(3)were gradually recombined into CuAl_(2)O_(4)with a spinel structure.The exposed crystal planes of surficial CuO and CuAl_(2)O_(4)were determined according to characterization results.Calculation results showed that,compared with CuO(111),H_(2)S and PH_(3)have weaker adsorption strength on CuAl_(2)O_(4)(100)which is not conducive to their adsorption and removal. | Yingwu Wang Qiang Lin Chi Wang Kai Li Xin Sun Xin Song Yangyan Gao Ping Ning | 2021 | Journal of Environmental Sciences2021，33，6： | 2 |
| 2 | Modelling thermodynamics of nanocrystalline binary interstitial alloys显示文摘Grain boundary(GB) segregation in nanocrystalline alloys can cause reduction of GB energy, which leads to thermodynamic stabilization of nanostructures. This effect has been modelled intensively. However,the previous modelling works were limited to substitutional alloy systems. In this work, thermodynamics of nanocrystalline binary interstitial alloy systems was modelled based on a two-sublattice model proposed by Hillert [M. Hillert, et al. Acta Chem. Scand., 24(1970) 3618] and an atomic configuration for nanocrystalline systems proposed by Trelewicz and Schuh [J.R. Trelewicz, et al. Physical Review B, 79(2009) 094112]. The modelling calculations agree with the reported experimental data, indicating that the current thermodynamic model is capable of accounting for the alloying effect in the nanocrystalline binary interstitial alloys. | Guibin Shan Yuzeng Chen Mingming Gong Hao Dong Feng Liu | 2018 | Journal of Materials Science & Technology2018，34，4： | 0 |
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