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First-principles study of the co-effect of carbon doping and oxygen vacancies in ZnO photocatalyst 下载免费PDF全文
Although tuning band structure of optoelectronic semiconductor-based materials by means of doping single defect is an important approach for potential photocatalysis application,C-doping or oxygen vacancy(Vo)as a single defect in ZnO still has limitations for photocatalytic activity.Meanwhile,the influence of co-existence of various defects in ZnO still lacks sufficient studies.Therefore,we investigate the photocatalytic properties of ZnOx C0.0625(x=0.9375,0.875,0.8125),confirming that the co-effect of various defects has a greater enhancement for photocatalytic activity driven by visible-light than the single defect in ZnO.To clarify the underlying mechanism of co-existence of various defects in ZnO,we perform systematically the electronic properties calculations using density functional theory.It is found that the coeffect of C-doping and Vo in ZnO can achieve a more controllable band gap than doping solely in ZnO.Moreover,the impact of the effective masses of ZnOxC0.0625(x=0.9375,0.875,0.8125)is also taken into account.In comparison with heavy Vo concentrations,the light Vo concentration(x=0.875)as the optimal component together with C-doping in ZnO,can significantly improve the visible-light absorption and benefit photocatalytic activity. 相似文献
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Martin Obst 《Aequationes Mathematicae》2018,92(1):135-163
Measuring angles in the Euclidean plane is a well-known topic, but for general normed planes there exists a variety of different concepts. These can be of a special kind, e.g. also preserving special orthogonality types. But these concepts are no angle measures in the sense of measure theory since they are not additive. This motivates us to define a new angle measure for normed planes that is in fact a measure in the sense of measure theory. Furthermore, we look at related types of rotation and reflection. 相似文献
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We analyze isolated resonance curves (IRCs) in single-degree-of-freedom systems possessing nonlinear damping. Through the combination of singularity theory and the averaging method, the onset and merging of IRCs, which coincide to isola and simple bifurcation singularities, respectively, can be analytically predicted. Numerical simulations confirm the accuracy of the analytical developments. Another important finding of this paper is that we unveil a geometrical connection between the topology of the damping force and IRCs. Specifically, we demonstrate that extremas and zeros of the damping force correspond to the appearance and merging of IRCs. Considering a damping force possessing several minima and maxima confirms the general validity of the analytical result. It also evidences a very complex scenario for which different IRCs are created, co-exist and then merge together to form a super IRC which eventually merges with the main resonance peak. 相似文献
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Arkadiusz Lewandowski 《Archiv der Mathematik》2018,111(5):503-511
We give the parameter version of a localization theorem for the Bergman metric near the boundary points of strictly pseudoconvex domains. The approximation theorem for square integrable holomorphic functions on such domains in the spirit of Graham-Kerzman is proved in the hereby paper, as well. 相似文献
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The paper presents an interphase cohesive zone model (CZM) incorporating stress multi-axiality devised to capture, by simplified micro-modeling, the influence of the in-plane strain and stress state in the mechanical response of the CZM. Moreover, the model is able to account for the Poisson-related effect in the interphase, which can play an important role in the modeling of heterogeneous masonry elements. From the constitutive point of view, the proposed formulation couples damage and friction by addressing a smooth transition from a quasi-brittle response to a residual frictional behavior described by a Coulomb law with unilateral contact. As in-plane stresses are accounted for, damage activation and evolution are governed by a Drucker–Prager law with linear softening. A predictor-corrector procedure based on a backward Euler scheme is detailed for integrating the nonlinear evolutive problem together with the related tangent operator which consistently linearizes the algorithmic strategy. This framework is embedded into a kinematically-enriched finite element interphase formulation incorporating stress multi-axiality. The modeling features of the resulting numerical tool are tested both at the local level, for the typical interphase point, and in meso-structural tests consisting of brick-mortar triplets, investigating the capability of the proposed model and numerical procedure to simulate the brick-mortar decohesion mechanism during confined slip tests. 相似文献
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We describe the static charge susceptibility and correlation function of the charge density in the twodimensional t-J-V model based on the method of equations of motion for the relaxation functions of the Hubbard operators. We obtain the dependence of the susceptibility and correlation function on the hole concentration and temperature. Charge density waves can develop if the intersite Coulomb interaction is sufficiently strong. 相似文献
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A theoretical study is presented of peristaltic hydrodynamics of an aqueous electrolytic non-Newtonian Jeffrey bio-rheological fluid through an asymmetric microchannel under an applied axial electric field. An analytical approach is adopted to obtain the closed form solution for velocity, volumetric flow, pressure difference and stream function. The analysis is also restricted under the low Reynolds number assumption (Stokes flow) and lubrication theory approximations (large wavelength). Small ionic Peclét number and Debye–Hückel linearization (i.e. wall zeta potential ≤ 25 mV) are also considered to simplify the Nernst–Planck and Poisson–Boltzmann equations. Streamline plots are also presented for the different electro-osmotic parameter, varying magnitudes of the electric field (both aiding and opposing cases) and for different values of the ratio of relaxation to retardation time parameter. Comparisons are also included between the Newtonian and general non-Newtonian Jeffrey fluid cases. The results presented here may be of fundamental interest towards designing lab-on-a-chip devices for flow mixing, cell manipulation, micro-scale pumps etc. Trapping is shown to be more sensitive to an electric field (aiding, opposing and neutral) rather than the electro-osmotic parameter and viscoelastic relaxation to retardation ratio parameter. The results may also help towards the design of organ-on-a-chip like devices for better drug design. 相似文献