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71.
Adsorption of Large Hydrocarbons on Coinage Metals: A van der Waals Density Functional Study 下载免费PDF全文
The adsorption of organic molecules onto the close‐packed facets of coinage metals is studied, and how accurately adsorption heights can be described by using recent advances of the van der Waals density functional (vdWDF), with optPBE/vdWDF, optB86b/vdWDF, vdWDF2, and rev/vdWDF2 functionals is illustrated. The adsorption of two prototypical aromatic hydrocarbons is investigated, and the calculated adsorption heights are compared to experimental literature values from normal incident X‐ray standing wave absorption and a state‐of‐the‐art semi‐empirical method. It is shown that both the optB86b/vdWDF and rev/vdWDF2 functionals describe adsorption heights with an accuracy of 0.1 Å, compared to experimental values, and are concluded as reliable methods of choice for related systems. 相似文献
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Dr. Qingwei Zhou Prof. Jialong Duan Prof. Xiya Yang Dr. Yanyan Duan Prof. Qunwei Tang 《Angewandte Chemie (Weinheim an der Bergstrasse, Germany)》2020,132(49):22181-22185
Perovskite lattice distortion induced by residual tensile strain from the thermal expansion mismatch between the electron-transporting layer (ETL) and perovskite film causes a sluggish charge extraction and transfer dynamics in all-inorganic CsPbBr3 perovskite solar cells (PSCs) because of their higher crystallization temperatures and thermal expansion coefficients. Herein, the interfacial strain is released by fabricating a WS2/CsPbBr3 van der Waals heterostructure owing to their matched crystal lattice structure and the atomically smooth dangling bond-free surface to act as a lubricant between ETL and CsPbBr3 perovskite. Arising from the strain-released interface and condensed perovskite lattice, the best device achieves an efficiency of 10.65 % with an ultrahigh open-circuit voltage of 1.70 V and significantly improved stability under persistent light irradiation and humidity (80 %) attack over 120 days. 相似文献
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In this paper, the dynamics of a system of two van der Pol equations with a finite delay are investigated. We show that there exist the stability switches and a sequence of Hopf bifurcations occur at the zero equilibrium when the delay varies. Using the theory of normal form and the center manifold theorem, the explicit expression for determining the direction of the Hopf bifurcations and the stability of the bifurcating periodic solutions are derived. 相似文献
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A previously proposed model describing the trapping site of the interstitial atomic hydrogen in borate glasses is analyzed. In this model the atomic hydrogen is stabilized at the centers of oxygen polygons belonging to B–O ring structures in the glass network by van der Waals forces. The previously reported atomic hydrogen isothermal decay experimental data are discussed in the light of this microscopic model. A coupled differential equation system of the observed decay kinetics was solved numerically using the Runge Kutta method. The experimental untrapping activation energy of 0.7×10−19 J is in good agreement with the calculated results of dispersion interaction between the stabilized atomic hydrogen and the neighboring oxygen atoms at the vertices of hexagonal ring structures. 相似文献