The 5-parameter Morse pntential（5-MP） of the interaction between oxygen atoms and iron surfaces was constructed. The adsorption and diffusion of O atoms on Fe low-index and Fe（211 ） high-index surfaces were invest...The 5-parameter Morse pntential（5-MP） of the interaction between oxygen atoms and iron surfaces was constructed. The adsorption and diffusion of O atoms on Fe low-index and Fe（211 ） high-index surfaces were investigated by using 5-MP. All the critical characteristics of the system, such as adsorption site, adsorption geometry, binding energy, and eigenvalues for vibration, were calculated. The calculation results show that O atoms are located at the fourfold hollow site of the Fe（100） surface with an eigenvibration at437 cm^-1. These results are in good agreement with the experimental and theoretical results obtained previously. With regard to the adsorption site of O-Fe（110） system, the authors of this study assume that the preferential adsorption state is the H3 site and not the LB site, which is not in agreement with the experimental inferences obtained earlier. However, on the Fe（ 111 ） and Fe（211 ） surfaces, O atoms predominantly occupy the quasi-3-fold site.展开更多
The population of surface broken bonds of some typical sulfide, oxide and salt-type minerals which may belong to cubic, tetragonal, hexagonal, or orthorhombic system, were calculated. In terms of the calculation resul...The population of surface broken bonds of some typical sulfide, oxide and salt-type minerals which may belong to cubic, tetragonal, hexagonal, or orthorhombic system, were calculated. In terms of the calculation results, the cleavage natures of these minerals were analyzed, and the relationship between surface broken bonds density and surface energy was also established. The results show that the surface broken bonds properties could be used to predict the cleavage nature of most of minerals, and the predicted cleavage planes agree well with those reported in previous literature. Moreover, this work explored a rule that, surface broken bonds density is directly related to surface energy with determination coefficient（R2） of over 0.8, indicating that the former is a dominant factor to determine the latter. Therefore, anisotropic surface broken bonds density can be used to predict the stability of mineral surface and the reactivity of surface atoms.展开更多
基于密度泛函理论,采用Materials Studio 7.0软件进行了锡石{100}、{110}、{101}解理面的电子结构及表面能的第一性原理计算,并以此为基础进一步研究了氢氧根离子在锡石{100}表面上吸附的羟基化影响。计算结果表明:与{101}面相比,{100}...基于密度泛函理论,采用Materials Studio 7.0软件进行了锡石{100}、{110}、{101}解理面的电子结构及表面能的第一性原理计算,并以此为基础进一步研究了氢氧根离子在锡石{100}表面上吸附的羟基化影响。计算结果表明:与{101}面相比,{100}面和{110}面具有更低的表面能,是锡石最常见的解理面;氢氧根离子主要通过带负电的氧原子与表面上五配位的锡原子发生键合形成吸附,这种具有悬挂键的锡原子是锡石表面的活性位点。理论模拟计算能为新型锡石捕收剂的开发提供指导。展开更多
基金the Natural Science Foundation of Shandong Province(No Y2002B09)
文摘The 5-parameter Morse pntential（5-MP） of the interaction between oxygen atoms and iron surfaces was constructed. The adsorption and diffusion of O atoms on Fe low-index and Fe（211 ） high-index surfaces were investigated by using 5-MP. All the critical characteristics of the system, such as adsorption site, adsorption geometry, binding energy, and eigenvalues for vibration, were calculated. The calculation results show that O atoms are located at the fourfold hollow site of the Fe（100） surface with an eigenvibration at437 cm^-1. These results are in good agreement with the experimental and theoretical results obtained previously. With regard to the adsorption site of O-Fe（110） system, the authors of this study assume that the preferential adsorption state is the H3 site and not the LB site, which is not in agreement with the experimental inferences obtained earlier. However, on the Fe（ 111 ） and Fe（211 ） surfaces, O atoms predominantly occupy the quasi-3-fold site.
基金Project(50831006)supported by the National Natural Science Foundation of ChinaProject(2012BAB10B05)supported by the National Key Technologies R&D Program of China
文摘The population of surface broken bonds of some typical sulfide, oxide and salt-type minerals which may belong to cubic, tetragonal, hexagonal, or orthorhombic system, were calculated. In terms of the calculation results, the cleavage natures of these minerals were analyzed, and the relationship between surface broken bonds density and surface energy was also established. The results show that the surface broken bonds properties could be used to predict the cleavage nature of most of minerals, and the predicted cleavage planes agree well with those reported in previous literature. Moreover, this work explored a rule that, surface broken bonds density is directly related to surface energy with determination coefficient（R2） of over 0.8, indicating that the former is a dominant factor to determine the latter. Therefore, anisotropic surface broken bonds density can be used to predict the stability of mineral surface and the reactivity of surface atoms.
文摘基于密度泛函理论,采用Materials Studio 7.0软件进行了锡石{100}、{110}、{101}解理面的电子结构及表面能的第一性原理计算,并以此为基础进一步研究了氢氧根离子在锡石{100}表面上吸附的羟基化影响。计算结果表明:与{101}面相比,{100}面和{110}面具有更低的表面能,是锡石最常见的解理面;氢氧根离子主要通过带负电的氧原子与表面上五配位的锡原子发生键合形成吸附,这种具有悬挂键的锡原子是锡石表面的活性位点。理论模拟计算能为新型锡石捕收剂的开发提供指导。
