排序方式: 共有46条查询结果,搜索用时 15 毫秒
21.
Using the first-principles methods,we study the formation energetics properties of intrinsic defects,and the charge doping properties of extrinsic defects in transparent conducting oxides CuCrO2.Intrinsic defects,some typical acceptortype,and donor-type extrinsic defects in their relevant charge state are considered.By systematically calculating the formation energies and transition energy,the results of calculation show that,V Cu,O i,and O Cu are the relevant intrinsic defects in CuCrO2 ;among these intrinsic defects,V Cu is the most efficient acceptor in CuCrO2.It is found that all the donor-type extrinsic defects have difficulty in inducing n-conductivity in CuCrO2 because of their deep transition energy level.For all the acceptor-type extrinsic defects,substituting Mg for Cr is the most prominent doping acceptor with relative shallow transition energy levels in CuCrO2.Our calculation results are expected to be a guide for preparing promising n-type and p-type materials in CuCrO2. 相似文献
22.
本文首次报道了在三氧化钼水溶液体系下催化碳链重排合成D-葡萄庚酮糖的简便方法。首先以D-甘露糖为原料在碘催化下进行异丙叉保护,产率90%;接着在碱催化下与甲醛水溶液亲核加成反应,在C-2上引入羟甲基侧链,产率40%;然后在酸性条件下异丙叉脱保护,产率92%;最后在三氧化钼水溶液催化下碳链重排合成葡萄庚酮糖,产率56%(总产率18%)。另外对2-C-羟甲基-D-甘露糖和葡萄庚酮糖的乙酰化产物进行了核磁氢谱表征。该方法原料易得,缩短了反应步骤,避免了昂贵金属试剂的使用,有较好的应用前景。 相似文献
23.
24.
25.
Kaolinite is a kind of clay mineral which often causes large deformations in soft-rock tunnel engineering and thus causes safety issues.To deal with these engineering safety issues,the physical/chemical properties of the kaolinite should be studied from basic viewpoints.By using the density-functional theory,in this paper,the atomic and the electronic structures of the kaolinite are studied within the local-density approximation(LDA).It is found that the kaolinite has a large indirect band gap with the conduction band minimum(CBM) and the valence band maximum(VBM) being at the Γ and the B points,respectively.The chemical bonding between the cation and the oxygen anion in kaolinite is mainly ionic,accompanied by a minor covalent component.It is pointed that the VBM and the CBM of kaolinite consist of oxygen 2p and cation s states,respectively.The bond lengths between different cations and anions,as well as of the different OH groups,are also compared. 相似文献
26.
27.
28.
采用基于密度泛函的第一性原理研究了稀土元素La、Ce共掺杂锐钛矿相TiO2的缺陷形成能,缺陷电荷转变能级以及电子结构.研究发现,富氧状态下La、Ce掺杂以及La-Ce共掺的缺陷形成能均为负值,而贫氧状态下La、Ce掺杂形成能为正,表明La、Ce的掺杂TiO2只能在氧气氛制备条件下进行;替代Ti掺杂缺陷电荷转变能级计算结果表明:0/1-的缺陷电荷转变能级分别位于VBM上面0.522 eV及2.440 eV处;与纯锐钛矿相TiO2相比,La、Ce单掺杂以及La-Ce共掺杂均能减小TiO2的禁带宽度,但共掺杂体系的禁带宽度更窄,因此共掺杂体系将更有利于提高TiO2对可见光的响应能力和光催化性能. 相似文献
29.
30.