Πλοήγηση ανά Θέμα "Density functional theory"
Αποτελέσματα 1-20 από 20
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Bayesian optimal sensor placement for crack identification in structures using strain measurements
(2018)A Bayesian framework is presented for finding the optimal locations of strain sensors in a plate with a crack with the goal of identifying the crack properties, such as crack location, size, and orientation. Sensor grids ... -
A Computational Strategy for the Design of Photochromic Derivatives Based on Diarylethene and Nickel Dithiolene with Large Contrast in Nonlinear Optical Properties
(2020)We designed a series of photochromic derivatives by employing density functional method (CAM-B3LYP/6-31G*). These compounds are based on DAE (diarylethenes), both sides of which are bonded with benzene and NiBDT ... -
Confinement of volatile fission products in the crystalline organic electride Cs+(15C5)2•e-
(2022)The efficacy of filters to trap volatile radiotoxic nuclear fission products depends on the thermodynamic stability of these species within the filter material. Using atomic scale modeling based on density functional theory ... -
Defects, dopants and lithium incorporation in LiPON electrolyte
(2022)Lithium phosphorus oxy-nitride (LiPON) is a candidate solid electrolyte material for potential use in rechargeable lithium-ion batteries. The use of density functional theory simulations has allowed us to gain atomic-scale ... -
A density functional theory approach to the effects of C and N substitution at the B-site of the first boride MAX phase Nb2SB
(2021)MAX phases have diverse physical properties and as such are an important research field linked to numerous applications. The recent addition of boride member to the MAX family has further extended the physical properties ... -
Effect of halogen doping on the electronic, electrical, and optical properties of anatase TiO2
(2022)Titanium dioxide (TiO2) is one of the most used oxides in renewable energy applications, such as hydrogen production, photovoltaics, and light-emitting diodes. To further improve the efficiency of the devices, doping ... -
Efficient carbon dioxide electroreduction over rationally designed heterogeneous Ag2S-Au nanocomposites
(2022)Electrochemical carbon dioxide reduction reaction (CO2RR) is regarded as an effective strategy to store abundant renewable energy and build a carbon neutral society. Gold (Au) and silver (Ag)-based catalysts for the effective ... -
Electronic modulation of cobalt phosphide nanosheet arrays via copper doping for highly efficient neutral-pH overall water splitting
(2020)We report here, an effective strategy to optimize the electronic structure of CoP using copper doping, for greatly enhancing the intrinsic activity and conductivity of CoP in neutral-pH water splitting. As a result, the ... -
Energy-Momentum for a Charged Nonsingular Black Hole Solution with a Nonlinear Mass Function
(2017)The energy-momentum of a new four-dimensional, charged, spherically symmetric, and nonsingular black hole solution constructed in the context of general relativity coupled to a theory of nonlinear electrodynamics is ... -
Formation, doping, and lithium incorporation in LiFePO4
(2022)For over 25 years, lithium iron phosphate (LiFePO4) has been a material of interest for Li-ion batteries as it is environmentally benign, low cost, and structurally stable. Here, we employed density functional theory ... -
Interface charges redistribution enhanced monolithic etched copper foam-based Cu2O layer/TiO2 nanodots heterojunction with high hydrogen evolution electrocatalytic activity
(2019)Semiconducting materials are considered as excellent electrocatalysts for electrochemical water splitting; however, there is still a lack of relevant design and understanding of semiconducting composite electrodes. Here, ... -
Mesoporous IrNiTa metal glass ribbon as a superior self-standing bifunctional catalyst for water electrolysis
(2022)Metallic glasses (MGs) only show single activity for water electrolysis and rarely show superior bifunctional activity for both hydrogen evolution reaction (HER) and oxygen evolution reaction (OER). In this work, IrNiTa ... -
Mg-ion diffusion on the surface of Ti3C2S2 MXene
(2022)Obtaining the structure of the Ti3C2S2 MXene using Density Functional Theory, we study here for the first time the adsorption and diffusion of an Mg ion on the surface of the MXene. We find a very strong adsorption and the ... -
Nitrogen-vacancy defects in germanium
(2022)While nitrogen doping has been investigated extensively in silicon, there is only limited information on its interaction with vacancies in germanium, despite most point defect processes in germanium being vacancy controlled. ... -
Nonlinear optical response of some Boron-dipyrromethene dyes: An experimental and theoretical investigation
(2022)The nonlinear optical properties of a functional Boron dipyrromethene (BODIPY) derivative, namely BODIPY 1, and its subsequent formed supramolecular romboidal cavitand BODIPY 2(OTf)4, formed by mixing 1 with the 90° platinum ... -
Novel Fe7S8/C nanocomposites with accelerating iron cycle for enhanced heterogeneous electro-Fenton degradation of dyes
(2022)Fe3+/Fe2+ interconversion is one of the key factors for heterogeneous electro-Fenton degradation of organic pollutants. In this study, MIL-101Fe-derived carbon wrapping Fe7S8 nanocomposite (Fe7S8/C-1-600) exhibits outstanding ... -
The (Ns)2(Oi)n (n=1,2) defect in Si from a Density Functional Theory perspective
(2022)Nitrogen constitutes a significant defect in silicon (Si) as it can affect its mechanical properties. Substitutional nitrogen defects can be created from interstitial nitrogen defects during cooling of the crystal. In turn, ... -
Optical response, lithiation and charge transfer in Sn-based 211 MAX phases with electron localization function
(2022)In this study, optical response, lithiation and charge transfer in existing M2SnC MAX phases with electron localization function (ELF) were investigated for the first time using the density functional theory (DFT). ... -
Theoretical investigation of nitrogen-vacancy defects in silicon
(2022)Nitrogen-vacancy defects are important for the material properties of silicon and for the performance of silicon-based devices. Here, we employ spin polarized density functional theory to calculate the minimum energy ... -
Understanding the selectivity trend of water and sulfate (SO42−) oxidation on metal oxides: On-site synthesis of persulfate, H2O2 for wastewater treatment
(2022)Herein, H2O2 production activity via two-electron water oxidation reaction is identified on metal oxides (WO3, TiO2, and BiVO4) in acidic SO42− involving electrolyte, in which persulfate (PS) acts as an intermediate. A ...