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Density functional theory study of the interaction of H2 with pure and Ti-doped WO3 (002) surfaces 下载免费PDF全文
Density functional theory (DFT) calculations are conducted to explore the interaction of H2 with pure and Ti-doped WO3 (002) surfaces. Four top adsorption models of H2 on pure and Ti-doped WO3 (002) surfaces are investigated respectively, they are adsorption on bridging oxygen O1c, absorption on plane oxygen O2c, absorption on 5-fold W5c (Ti), and absorption on 6-fold W6c. The most stable and H2 possible adsorption structure in the pure surface is H-end oriented to the surface plane oxygen O2c site, while the favourable adsorption sites for H2 in a Ti-doped surface is not only an O2c site but also a W6c site. The adsorption energy, the Fermi energy level EF, and the electronic population are investigated and the H2-sensing mechanism of a pure-doped WO3 (002) surface is revealed theoretically: the theoretical results are in good accordance with our existing experimental results. By comparing the above three terms, it is found that Ti doping can obviously enhance the adsorption of H2. It can be predicted that the method of Ti-doped into a WO3 thin film is an effective way to improve WO3 sensor sensitivity to H2 gas. 相似文献
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采用基于密度泛函理论框架下的第一性原理平面波超软赝势方法,通过理论建模,研究了Ti掺杂的非化学计量比W18O49纳米线的几何与能带结构以及电子态密度,并通过进一步计算NO2/Ti-W18O49纳米线吸附体系的吸附能、电荷差分密度与电荷布居,分析了Ti掺杂W18O49纳米线的气体吸附与敏感性能.计算发现,Ti掺杂改变了W18O49纳米线的表面电子结构,引入的额外的杂质态密度和费米能级附近能带结构的显著变化,使掺杂纳米线带隙与费米能级位置改变,纳米线导电性能增强.吸附在W18O49纳米线表面的NO2作为电子受体从纳米线导带夺取电子,导致纳米线电导降低,产生气体敏感响应.与纯相W18O49纳米线相比,NO2/Ti-W18O49纳米线吸附体系内部存在更多的电子转移,从理论上定量地反映了Ti掺杂对改善W18O49纳米线气敏灵敏度的有效性.对Ti掺杂纳米线不同气体吸附体系电子布居的进一步计算表明,Ti掺杂纳米线对NO2气体具有良好的灵敏度和选择性. 相似文献
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Ti掺杂W$lt;sub$gt;18$lt;/sub$gt;O$lt;sub$gt;49$lt;/sub$gt;纳米线的电子结构与NO$lt;sub$gt;2$lt;/sub$gt;敏感性能的第一性原理研究 下载免费PDF全文
采用基于密度泛函理论框架下的第一性原理平面波超软赝势方法,通过理论建模,研究了Ti掺杂的非化学计量比W18O49纳米线的几何与能带结构以及电子态密度,并通过进一步计算NO2/Ti-W18O49纳米线吸附体系的吸附能、电荷差分密度与电荷布居,分析了Ti掺杂W18O49纳米线的气体吸附与敏感性能. 计算发现,Ti掺杂改变了W18O49纳米线的表面电子结构,引入的额外的杂质态密度和费米能级附近能带结构的显著变化,使掺杂纳米线带隙与费米能级位置改变,纳米线导电性能增强. 吸附在W18O49纳米线表面的NO2作为电子受体从纳米线导带夺取电子,导致纳米线电导降低,产生气体敏感响应. 与纯相W18O49纳米线相比,NO2/Ti-W18O49纳米线吸附体系内部存在更多的电子转移,从理论上定量地反映了Ti掺杂对改善W18O49纳米线气敏灵敏度的有效性. 对Ti掺杂纳米线不同气体吸附体系电子布居的进一步计算表明,Ti掺杂纳米线对NO2气体具有良好的灵敏度和选择性.
关键词:
密度泛函计算
Ti掺杂
18O49纳米线')" href="#">W18O49纳米线
气敏 相似文献
4.
高分子自组装ZnO纳米带合成过程的研究 总被引:2,自引:0,他引:2
ZnO nanobelts were synthesized from zinc acetate (Zn(CH3COO)2) and polyvinyl alcohol(PVA) at about 300 ℃, 400 ℃, and 550 ℃. The products were characterized by scanning electron microscope(SEM) and transmission electron microscope(TEM). The ZnO nanobelts were typically 10~30 μm in length and 30~8 000 nm in width. The results show that the ZnO Y-nanobelts were formed owing to dislocation structure. The thermal treatment of 120 ℃ and enough time for growth of the crystal are essential to ZnO nanobelts synthesis. 相似文献
5.
Controllable synthesis of ultrathin vanadium oxide nanobelts via an EDTA-mediated hydrothermal process 下载免费PDF全文
Ultrathin VO_2 nanobelts with rough alignment features are prepared on the induction layer-coated substrates by an ethylenediaminetetraacetic acid(EDTA)-mediated hydrothermal process. EDTA acts as a chelating reagent and capping agent to facilitate the one-dimensional(1D) preferential growth of ultrathin VO_2 nanobelts with high crystallinities and good uniformities. The annealed induction layer and concentration of EDTA are found to play crucial roles in the formation of aligned and ultrathin nanobelts. Variation in EDTA concentration can change the VO_2 morphology of ultrathin nanobelts into that of thick nanoplates. Mild annealing of ultrathin VO_2 nanobelts at 350℃ in air results in the formation of V_2O_5 nanobelts with a nearly unchanged ultrathin structure. The nucleation and growth mechanism involved in the formations of nanobelts and nanoplates are proposed. The ethanol gas sensing properties of the V_2O_5 nanobelt networks-based sensor are investigated in a temperature range from 100℃ to 300℃ over ethanol concentrations ranging from 3 ppm to 500 ppm.The results indicate that the V_2O_5 nanobelt network sensor exhibits high sensitivity, good reversibility, and fast responserecovery characteristics with an optimal working temperature of 250℃. 相似文献
6.
WO 3 bulk and various surfaces are studied by an ab-initio density functional theory technique.The band structures and electronic density states of WO 3 bulk are investigated.The surface energies of different WO 3 surfaces are compared and then the (002) surface with minimum energy is computed for its NH 3 sensing mechanism which explains the results in the experiments.Three adsorption sites are considered.According to the comparisons of the energy and the charge change between before and after adsorption in the optimal adsorption site O 1c,the NH 3 sensing mechanism is obtained. 相似文献
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以尿素为羟基缓释剂和pH值控制剂, 在常压和低于100 ℃的温和实验条件下, 用非水热法合成出了八面体片阳离子为Zn2+的皂石, 研究了原料的硅铝配比(nSi/nAl), 溶液pH值、晶化温度和晶化时间对锌皂石合成的影响, 利用XRD, TEM, IR等手段对样品进行了表征. 结果表明: 合成样品具有三八面体皂石结构; 在比较宽的投料范围内 (nSi/nAl=5.67~19), 合成皂石的晶相和晶形无明显变化; 在初始pH=6的体系中, 90 ℃晶化12.5 h即可获得结构完整、晶相单一的锌皂石; 非水热条件下, 锌皂石在a向和b向上择优生长, c向生长速度相对较慢; 另外, 利用层间域离子的可交换性和层板带电荷的相反性, 将带正电荷的类水滑石客体层板引入到带负电荷的皂石层间, 形成了c向上单个皂石主体层板与单个类水滑石客体层板交叉堆垛的结构方式. 相似文献
10.
Morphology-controlled preparation of tungsten oxide nanostructures for gas-sensing application 下载免费PDF全文
A novel three-dimensional(3D) hierarchical structure and a roughly oriented one-dimensional(1D) nanowire of WO_3are selectively prepared on an alumina substrate by an induced hydrothermal growth method.Each hierarchical structure is constructed hydrothermally through bilateral inductive growth of WO_3 nanowire arrays from a nanosheet preformed on the substrate.Only roughly oriented 1D WO_3 nanowire can be obtained from a spherical induction layer.The analyses show that as-prepared 1D nanowire and 3D hierarchical structures exhibit monoclinic and hexagonal phases of WO_3,respectively.The gas-sensing properties of the nanowires and the hierarchical structure of WO_3,which include the variations of their resistances and response times when exposed to NO_2,are investigated at temperatures ranging from room temperature(20 ℃) to 250 ℃ over 0.015 ppm-5 ppm NO_2.The hierarchical WO_3 behaves as a p-type semiconductor at room temperature,and shows p-to-n response characteristic reversal with the increase of temperature.Meanwhile,unlike the1 D nanowire,the hierarchical WO3 exhibits an excellent response characteristic and very good reversibility and selectivity to NO_2 gas at room temperature due to its unique microstructure.Especially,it is found that the hierarchical VO_3-based sensor is capable of detecting NO_2 at a ppb level with ultrashort response time shorter than 5 s,indicating the potential of this material in developing a highly sensitive gas sensor with a low power consumption. 相似文献