scholarly journals An insight into methanol oxidation mechanisms on RuO2(100) under an aqueous environment by DFT calculations

2017 ◽  
Vol 19 (11) ◽  
pp. 7476-7480 ◽  
Author(s):  
Tian Sheng ◽  
Jin-Yu Ye ◽  
Wen-Feng Lin ◽  
Shi-Gang Sun
Keyword(s):  
Dft Calculations ◽  
Methanol Oxidation ◽  
Density Functional ◽  
Md Simulations ◽  
Water Molecules ◽  
Aqueous Environment ◽  
Interfacial Water ◽  
Functional Theory ◽  
Oxidation Mechanisms ◽  
Insight Into

In this work, we have studied methanol oxidation mechanisms on RuO2(100) by using density functional theory (DFT) calculations and ab initio molecular dynamics (MD) simulations with some explicit interfacial water molecules.

Insight into the structure and morphology of Run clusters on Co(111) and Co(311) surfaces

2018 ◽  
Vol 8 (10) ◽  
pp. 2728-2739 ◽  
Author(s):  
Lili Liu ◽  
Mengting Yu ◽  
Qiang Wang ◽  
Bo Hou ◽  
Yan Liu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Density Functional ◽  
Fischer Tropsch ◽  
Functional Theory ◽  
Fischer Tropsch Synthesis ◽  
Structure And Morphology ◽  
Growth Modes ◽  
Ru Promoter ◽  
Insight Into

The adsorption configurations, growth modes and morphology of a Ru promoter under the approximate conditions of cobalt catalyzed Fischer–Tropsch synthesis (FTS) were investigated by density functional theory (DFT) calculations.

scholarly journals Synthesis, Crystal Structure, Thermal Analysis, and DFT Calculations of Molecular Copper(II) Chloride Complexes with Bitopic Ligand 1,1,2,2-tetrakis(pyrazol-1-yl)ethane

Crystals ◽  
2019 ◽  
Vol 9 (4) ◽  
pp. 222
Author(s):  
Lider ◽  
Sukhikh ◽  
Smolentsev ◽  
Semitut ◽  
Filatov ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Coordination Compounds ◽  
Density Functional ◽  
Water Molecules ◽  
X Ray Diffraction ◽  
Chloride Complexes ◽  
Functional Theory ◽  
X Ray ◽  
Lattice Water ◽  
Ir Bands

Two binuclear coordination compounds of Cu(II) chloride with the bitopic ligand 1,1,2,2-tetrakis(pyrazol-1-yl)ethane (Pz4) of the composition [Cu2(µ2Pz4)(DMSO)2Cl4]·4H2O and [Cu2(µ2Pz4)(DMSO)2Cl4]∙2DMSO were prepared and characterized by elemental analysis, IR spectroscopy, thermogravimetric analysis, single-crystal X-ray diffraction, and powder diffraction analysis. It was shown that in contrast to silver(I) and copper(II) nitrates, copper(II) chloride forms discrete complexes instead of coordination polymers. The supramolecular structure of the complex [Cu2(µ2Pz4)(DMSO)2Cl4]·4H2O with lattice water molecules is formed by OH···Cl and OH···O hydrogen bonds. Density functional theory (DFT) calculations of vibrational frequencies of the ligand and its copper(II) complex allowed for assigning IR bands to specific vibrations.

scholarly journals Polydopamine and eumelanin molecular structures investigated with ab initio calculations

2017 ◽  
Vol 8 (2) ◽  
pp. 1631-1641 ◽  
Author(s):  
Chun-Teh Chen ◽  
Francisco J. Martin-Martinez ◽  
Gang Seob Jung ◽  
Markus J. Buehler
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Dft Calculations ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Density Functional ◽  
Md Simulations ◽  
Molecular Structures ◽  
Brute Force ◽  
Functional Theory

A set of computational methods that contains a brute-force algorithmic generation of chemical isomers, molecular dynamics (MD) simulations, and density functional theory (DFT) calculations is reported and applied to investigate nearly 3000 probable molecular structures of polydopamine (PDA) and eumelanin.

On the dissolution of lithium sulfate in water: anion photoelectron spectroscopy and density functional theory calculations

2015 ◽  
Vol 17 (8) ◽  
pp. 5624-5631 ◽  
Author(s):  
Gang Feng ◽  
Gao-Lei Hou ◽  
Hong-Guang Xu ◽  
Zhen Zeng ◽  
Wei-Jun Zheng
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Photoelectron Spectroscopy ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Lithium Sulfate ◽  
Functional Theory ◽  
Anion Photoelectron Spectroscopy ◽  
Insight Into

Microscopic insight into the dissolution of Li2SO4in water was gained using photoelectron spectroscopy combined with DFT calculations.

Halodiazoacetates as useful tools for selective halo-functionalization

2011 ◽  
Vol 83 (3) ◽  
pp. 565-575 ◽  
Author(s):  
Hanne Therese Bonge ◽  
Tore Hansen
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Density Functional ◽  
Diazo Compounds ◽  
Insertion Reactions ◽  
Functional Theory ◽  
Kinetic Activity ◽  
Synthetic Utility ◽  
Insight Into ◽  
Halocarbonyl Compounds

The halodiazoacetates are a group of synthetically useful halogenated diazo compounds that can be used in Rh(II)-catalyzed carbenoid reactions. In the reactions between the halodiazoacetates and electron-rich, sterically unhindered alkenes, halocyclopropanes are formed in good to excellent yields. The halodiazoacetates also react well in C–H and Si–H insertion reactions, broadening the synthetic utility of these reactions. The products of the reactions are synthetically useful α-halocarbonyl compounds. Density functional theory (DFT) calculations have given insight into the mechanism of the cyclopropanation and C–H insertion reactions of the halodiazoacetates, and have also shown that the halodiazoacetates have a particularly high kinetic activity.

Simulating Surfactant-Iron Oxide Interfaces: From Density Functional Theory to Molecular Dynamics

2019 ◽  
Author(s):  
Carlos Ayestaran Latorre ◽  
James Ewen ◽  
Chiara Gattinoni ◽  
Daniele Dini
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Iron Oxide ◽  
Dft Calculations ◽  
Density Functional ◽  
Md Simulations ◽  
Oxide Surfaces ◽  
Interaction Energies ◽  
Functional Theory ◽  
Oxide Interfaces

<div>Understanding the behaviour of surfactant molecules on iron oxide surfaces is important for many industrial applications. Molecular dynamics (MD) simulations of such systems have been limited by the absence of a force-feild (FF) which accurately describes the molecule-surface interactions. In this study, interaction energies from density functional theory (DFT) + U calculations with a van der Waals functional are used to parameterize a classical FF for MD simulations of amide surfactants on iron oxide surfaces. The Original FF, which was derived using mixing rules and surface Lennard-Jones (LJ) parameters developed for nonpolar molecules, were shown to signi cantly underestimate the adsorption energy and overestimate the equilibrium adsorption distance compared to DFT. Conversely, the Optimized FF showed excellent agreement with the interaction energies obtained from DFT calculations for a wide range of surface coverages and molecular conformations near to and adsorbed on a-Fe2O3(0001). This was facilitated through the use of a Morse potential for strong chemisorption interactions, modi fied LJ parameters for weaker physisorption interactions, and adjusted partial charges for the electrostatic interactions. The Original FF and Optimized FF were compared in classical nonequilibrium molecular dynamics (NEMD) simulations of amide molecules con fined between iron oxide surfaces. When the Optimized FF was employed, the amide molecules were pulled closer to the surface and the orientation of the headgroups was more similar to that observed in the DFT calculations compared to the Original FF. The Optimized FF proposed here facilitates classical MD simulations of amide-iron oxide interfaces in which the interactions are representative of accurate DFT calculations.</div>

Stabilization of DPPC lipid bilayers in the presence of co-solutes: molecular mechanisms and interaction patterns

2021 ◽  
Author(s):  
Fabian Keller ◽  
Andreas Heuer ◽  
Hans-Joachim Galla ◽  
Jens Smiatek
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Lipid Bilayers ◽  
Density Functional ◽  
Molecular Mechanisms ◽  
Md Simulations ◽  
Water Molecules ◽  
Interaction Patterns ◽  
Conceptual Density Functional Theory ◽  
Functional Theory

The interactions between DPPC lipid bilayers in different phases with ectoine, amino ectoine and water molecules are studied by means of atomistic molecular dynamics (MD) simulations and conceptual density functional theory (DFT) calculations.

New Insight into Electrochemical Differences in Cycling Behaviors of a Lithium-ion Battery Cell Between the Ethylene Carbonate- and Propylene Carbonate-Based Electrolytes

2011 ◽  
Vol 1313 ◽  
Author(s):  
Ken Tasaki ◽  
Alexander Goldberg ◽  
Jian-Jie Liang ◽  
Martin Winter
Keyword(s):  
Dft Calculations ◽  
Lithium Ion Battery ◽  
Propylene Carbonate ◽  
Salt Concentration ◽  
Density Functional ◽  
Ethylene Carbonate ◽  
Lithium Ion ◽  
Md Simulations ◽  
High Salt ◽  
Insight Into

ABSTRACTDensity functional theory (DFT) calculations and classical molecular dynamics (MD) simulations have been performed to gain insight into the difference in cycling behaviors between the ethylene carbonate (EC)-based and the propylene carbonate (PC)-based electrolytes in lithium-ion battery cells. DFT calculations for the ternary graphite intercalation compounds (Li+(S)iCn: S=EC or PC), in which the solvated lithium ion Li+(S)i (i=1~3) was inserted into a graphite cell, suggested that Li+(EC)iCn was more stable than Li+(PC)iCn in general. Furthermore, Li+(PC)3Cn was found to be energetically unfavorable, while Li+(PC)2Cn was stable, relative to their corresponding Li+(PC)i in the bulk electrolyte. The calculations also revealed severe structural distortions of the PC molecule in Li+(PC)3Cn, suggesting a rapid kinetic effect on PC decomposition reactions, as compared to decompositions of EC. In addition, MD simulations were carried out to examine the solvation structures at a high salt concentration: 2.45 mo kg-1. The results showed that the solvation structure was significantly interrupted by the counter anions, having a smaller solvation number than that at a lower salt concentration (0.83 mol kg-1). We propose that at high salt concentrations, the lithium desolvation may be facilitated due to the increased contact ion pairs, so that a stable ternary GIC with less solvent molecules can be formed without the destruction of graphite particles, followed by solid-electrolyte-interface film formation reactions. The results from both DFT calculations and MD simulations are consistent with the recent experimental observations.

Mechanistic Study of the Cooperative Palladium/Lewis Acid-Catalyzed Transfer Hydrocyanation Reaction: The Origin of the Regioselectivity

2021 ◽  
Author(s):  
Dandan Jiang ◽  
Xiaojun Li ◽  
Jiali Cai ◽  
Yuna Bai ◽  
Lixiong Zhang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Lewis Acid ◽  
Density Functional ◽  
Catalytic Mechanism ◽  
Mechanistic Study ◽  
Functional Theory ◽  
Terminal Alkenes ◽  
Acid Catalyzed ◽  
Insight Into

Density functional theory (DFT) calculations have been performed to gain insight into the catalytic mechanism of the Palladium/Lewis acid-catalyzed transfer hydrocyanation of terminal alkenes to reach the linear alkyl nitrile...

Sign in / Sign up

Export Citation Format

Share Document