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nitro. The interaction of NH3 and NO molecules with the Cu2+ present on the CuAl2O4 (100) surface was investigated by using a periodic density functional theory. The results show that the adsorption...) and the density functional theory (DFT) methods are carried out. 2 Experimental 2.1 Desorption experiment Spherical CuO/γ-Al2O3 granular catalysts were prepared by sol-gel method, as described......
, 郭 进. 黄铁矿(100)表面性质的密度泛函理论计算及其对浮选的影响[J]. 中国有色金属学报, 2011, 21(4): 919-926. LI Yu-qiong, CHEN Jian-hua, CHEN Ye, GUO Jin. Density functional theory calculation of surface properties of pyrite(100... calcium on pyrite (100) surface bearing vacancy defects[J]. The Chinese Journal of Nonferrous Metals, 2013, 23(3): 859-865. [14] LI Yu-qiong, CHEN Jian-hua, CHEN Ye, GUO Jin. Density functional theory......
on the density functional theory. Solutions for MgH2 hydrogen doping TiF3 thermodynamic effects were studied.The results show that the role of Ti-H bond is stronger than the effect of Mg-H bond, thus the H atoms...; density functional theory; dehydrogenating property Foundation item: Projects(2012AA111802) supported by National High Technology Research and Development Program 863; Project(71075003......
, bulk modulus, Debye temperature, heat capacity and Gibbs energy of TiB and TiB2 were investigated using the pseudopotential plane-wave method based on density functional theory (DFT) and the improved...: electronic structure; Debye model; thermodynamic properties; density functional theory; titanium boride 1 Introduction Titanium borides, including TiB and TiB2, are important members of the large family......
; 文献标志码:A 文章编号:1672-7207(2018)12-2901-07 Density functional theory calculations of adsorption of SPA on cassiterite (100) surface GONG Guichen, LIU Jie...); adsorption; density functional theory 苯乙烯膦酸(SPA)是最容易合成且最有效的一种膦酸类锡石捕收剂[1],关于SPA在锡石表面的吸附机理已经得到了研究者的广泛关注,WOTTGEN[2]采用放射性标记方法研究了膦酸类捕收剂在锡石表面的吸附机理,结果表明捕收剂中的膦酸基可以取代锡石表面吸附的OH-而化学吸附在锡石表面.KUYS等[3]通过傅里叶变换红外衰减全反射光谱方......
:黄铁矿表面;密度泛函理论计算;Mulliken布居;电子结构;浮选 中图分类号:TD923 文献标志码:A Density functional theory calculation of surface properties of pyrite (100) with implications for flotation LI... structures of ideal pyrite (100) surface were calculated using density functional theory (DFT) method of plane-wave pseudopotential method. The reason for the charge unconventionality in bulk pyrite......
J. Cent. South Univ. (2018) 25: 516-525 DOI: https://doi.org/10.1007/s11771-018-3756-1 Differences in functional traits and reproductive allocations between native and invasive plants WANG Cong-yan... and invasive plants are subjected to similar environmental selection pressures, the differences in functional traits and reproductive allocation strategies between native and invasive plants may......
; 文献标志码:A Density functional theory of effects of vacancy defects on electronic structure and flotation of galena CHEN Jian-hua1, 2, WANG Lei1, CHEN Ye1, LI Yu-qiong1, GUO Jin2 (1...-principle method of density functional theory (DFT) and pseudopotentials, the electronic structures of PbS with vacancy defects were calculated, and the effects of vacancy defects on the flotation......
-pseudopotential approach based on density-functional theory. The results show that the substitution energy for Fe substituted Zn atom are negative which indicate the Fe is easy to substitute Zn atom... (110) surface, and the activation of copper on the sphalerite surface becomes poor. Key words: sphalerite; iron impurity; density functional theory (DFT); copper activation  ......
by the density functional theory, together with the analysis of adsorption model of hydroxamic acid with crystal surfaces, the selectivity of hydroxamic acid collector for scheelite flotation separation... of mineral crystal surface and collector molecular structure by density functional theory, combined with the adsorption configuration analysis, can provide effective guidance for the design of collector......