锡石表面电子结构及羟基化第一性原理计算

Electronic Structure and Hydroxylation of SnO_2 Surface Studied by First-principles Calculation

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。

Based on the Density Functional Theory（DFT）,the electronic structure and surface energy of{100},{110},{101}cleavage surfaces of cassiterite were investigated by First-principles calculation with Materials Studio（MS）7.0,and the adsorption of hydroxyl ions onto{100}surface was also researched.The calculated results showed that,compared with{101}surface,{100}and{101}surface which were the most common exposed surfaces for cassiterite,owned lower surface energies.The hydroxyl ions adsorption on cassiterite surface mainly attributed to the negative charged oxygen atoms bonding with the five folds Sn atoms in mineral surface.The 5fold tin atoms which owned danging bonds was the active center of surface.The calculation results provide a fundamental theoretical basis for the further development of new cassiterite collectors.