最近有关 ZrO2 的电性质的研究主要集中在以第一 原理计算模拟不同晶型 ZrO2 和掺杂对电子结构,能带 的影 响.如周春根课题组[4]计算了 Y掺 杂稳定 ZrO2 (YSZ)的能带结构和键性能,其结果认为 14% 的 Y元 Egap EELS Experiment Expt value VUV VUV VUV Anatase type DFT DFT Squair (Calculated value) LDA...
CAZ-1和CAZ-1-U(其中U表示使用过的)的Cu 2p物种位于约931.9 eV,其奥格电子能谱(AES, Auger electron spectroscopy )(补充图15a,b)信号位于916.5 eV,表明反应前后样品中存在Cu+【原理出自:Yuan, L. et al.Dynamic evolution of atomically dispersed Cu species for CO2 photoreduction to solar fuels.ACS Cata...
电子性质光学性质铁磁性Mn掺杂c-ZrO2基于DFT+U第一性原理计算,预测了过渡金属锰( Mn)掺杂立方氧化锆( c-ZrO2)体系的电子和光学性质.当c-ZrO2中的Zr原子被Mn原子取代后,体系的电子态密度图表明体系的带隙减小,同时价带顶的电子密度明显增加使得价带展宽约5%.在自旋向上通道中,费米面附近的电子密度源于Mn 3d电子...
ZrO2loading catalysts have a similar geometrical structure (Fig.1b). The pair distribution function (PDF) of the total x-ray diffraction of the amorphous ZrO2/Cu-0.9 catalyst was also collected to understand the structure of ZrO2particles in the Zr rich catalyst (Fig.1c). Based on the PDF ...
Reducibility of ZrO2/Pt3Zr and ZrO2/Pt 2D films compared to bulk zirconia: a DFT+U study of oxygen removal and H2 adsorption Oxide reducibility is an important property that determines the chemical and physical behavior of the materials under working conditions. Zirconia is a non-reducible oxide...
四方ZrO2弹性常数、电子结构和光学性质的第一性原理计算
DFT calculations were performed to understand the catalytic behavior of the ZrO2/ZnO interface during CO2conversion to CH3OH. Herein, the ZrO2/ZnO interface is modeled by depositing a small ZrO2cluster on the ZnO(112¯0) surface (for details see computational method section in the SI). The ...
First-principles calculations based on DFT + U were performed on electronic and optical properties of F, Mn-codoped cubic ZrO2. The calculations show a half-metallic ferromagnetism behavior of the system. Both the direct 2p–3d interaction and the indirect 3d–2p–4d interaction can be ...
系统标签: cao光学性质高压反射谱电子结构 第35 卷第 11 期 西南大学学报 (自然科学版) 2013 年 11 月 Vol 35 No 11 JournalofSouthwestUniversity ( NaturalScienceEdition ) Nov 2013 文章编号: 1673 9868 ( 2013 ) 11 0102 04 CaO 掺立方 ZrO 2 对其高压 电子结构和光学性质影响 ① 曾明凤 1 , 高 ...
A DFT+U Study on Surface Properties and Methane Adsorption Performance of Au1/ZrO2Single-Atom Catalystsdoi:10.1134/S0036024424040289single-atom catalyst (SAC)oxygen vacanciesadsorption of methaneDFTSingle-atom catalyst (SAC) is a new type of catalyst with low-cost and high-utilization rate. Its ...