Molecular dynamics (MD) simulation can do research on the macroscopic properties of certain object and also the microscopic details which cannot be available through experiments. So the method is widely used in the fields of physics, chemistry, biology and materials science etc. This article is organized as follows. The widely use of lithium ion battery, its component, working principle is brie...

High-surface-area, nitrogen-doped carbon microflowers (A-NCFs-4) assembled from porous nanosheets are prepared in a three-step process: soft-templating self-assembly, thermal decomposition, and KOH activation. The hydrazine hydrate used in our experiment serves not only as a structure-directing agent, but also as a nitrogen source. The resultant A-NCFs-4 has a hierarchical porous structure and ...

Nanostructured TiO2 of different polymorphs, mostly prepared by hydro/solvothermal methods, have been extensively studied for more than a decade as anode materials in lithium ion batteries. Enormous efforts have been devoted to improving the electrical conductivity and lithium ion diffusivity in chemically synthesized TiO2 nanostructures. In this work we demonstrate that 3D Ti3+-self-doped TiO2...

Batteries based on the light, small and very electropositive element lithium are undoubtedly significant devices for our technology-based society. Among the materials of interest, FePO4 is one of the most important materials in this context. On discharging it transforms to LiFePO4 which can be reversibly delithiated on charging. Unlike electronic devices not only electronic carriers are relevan...

Lithium-ion batteries have attracted widespread attention as new energy storage materials, and electrode especially cathode are the main factors affecting electrochemical performance of lithium-ion batteries, they also determine cost preparing batteries. In recent years, there been a lot researches on selection modification materials based to continuously optimize This article introduces resear...

Copper (II) carboxylate, (Cu-BDC), metal-organic-framework (MOF) has been synthesized undersolvothermalconditions and used as a new adsorbent for the methane. The Lithium doping intoCu-BDC, (Li-Cu-BDC), is made by impregnating Cu-BDC with an ethanol solution ofLiNO3, followed by heat treatment in vacuum. The adsorbent was characterized by X-ray diffraction (XRD), Fourier transform infrared ...

Tzarara López-Luke,†,‡ Abraham Wolcott,† Li-ping Xu,† Shaowei Chen,† Zhenhai Wen,£ Jinghong Li,£ Elder De La Rosa,§ and Jin Z. Zhang*,† Department of Chemistry and Biochemistry, UniVersity of California, Santa Cruz, California 95064, Instituto de InVestigaciones Metalurgicas, UniVersidad Michoacana de San Nicolás de Hidalgo, Ciudad UniVersitaria, Morelia Michoacán, 58060, México, Department of ...

Throughout the past decades, doped-ZnO has been widely used in various optical, electrical, magnetic, and energy devices. While almost every element in the Periodic Table was doped in ZnO, the systematic computational study is still limited to a small number of dopants, which may hinder a firm understanding of experimental observations. In this report, we systematically calculate the single-ele...

Lithium-air battery has emerged as a viable electrochemical energy technology; yet substantial overpotential is typically observed, due to the insulating nature of discharge product Li2O2 that hinders reaction kinetics and device performance. Furthermore, finite solid–solid/–liquid interfaces are formed between catalysts limit activity electrocatalysts in reactions, leading inadequate electroly...