Ionic transfer mechanism of COS reaction with CaO: Inert marker experiment and density functional theory (DFT) calculation

AIChE Journal ◽  
2011 ◽  
Vol 58 (8) ◽  
pp. 2617-2620 ◽  
Author(s):  
Zhenchao Sun ◽  
Siwei Luo ◽  
Liang-Shih Fan
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Dft Calculation ◽  
Transfer Mechanism ◽  
Functional Theory ◽  
Ionic Transfer

scholarly journals Do two oxidants (ferric-peroxo and ferryl-oxo species) act in the biosynthesis of estrogens? A DFT calculation

RSC Advances ◽  
2018 ◽  
Vol 8 (27) ◽  
pp. 15196-15201 ◽  
Author(s):  
Xiang-Yun Wang ◽  
Hui-Min Yan ◽  
Yan-Li Han ◽  
Zhu-Xia Zhang ◽  
Xiao-Yun Zhang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Dft Calculation ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Two Oxidants ◽  
Ferric Peroxo

Density functional theory calculations were performed in order to reveal the mysterious catalytic step of the biosynthesis of estrogens.

Spin Alignment Studies on the Muon-Site Determination in La2CuO4

2020 ◽  
Vol 860 ◽  
pp. 154-159
Author(s):  
Muhammad Redo Ramadhan ◽  
Irwan Ramli ◽  
Dita Puspita Sari ◽  
Budhy Kurniawan ◽  
Azwar Manaf ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Potential Distribution ◽  
Density Functional ◽  
Dft Calculation ◽  
Minimum Energy ◽  
Point Dipole ◽  
Spin Alignment ◽  
Functional Theory ◽  
Muon Site ◽  
Insulating Gap

Here we report spin-alignment contributions to muon coordinate calculated utilizing density functional theory (DFT) calculation. We estimated four different antiferromagnetic (AF) spin alignments in La2CuO4. We observed small changes by adjusting spin configurations in DFT calculations. Cu-spin value of 0.61 µB is constant in all calculations. The insulating gap of 1.9 eV is unchanged in all configurations. Muon coordinate was defined as the most minimum energy in atomic potential distribution. By assuming that Cu-spin is a point dipole for each atom, internal fields for muon were calculated and compared to known experimental results.

Binuclear O2 activation and hydrogen transfer mechanism for aerobic oxidation of alcohols

2020 ◽  
Vol 10 (7) ◽  
pp. 2183-2192
Author(s):  
Zhiyun Hu ◽  
Hongyu Ge ◽  
Xinzheng Yang
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Hydrogen Transfer ◽  
Aerobic Oxidation ◽  
Density Functional Theory Calculations ◽  
Transfer Mechanism ◽  
Functional Theory ◽  
O2 Activation ◽  
Oxidation Of Alcohols

Density functional theory calculations reveal a binuclear O2 activation and hydrogen transfer mechanism with spin-crossovers for aerobic oxidation of alcohols.

WORK FUNCTION OF BORON CARBIDE: A DFT CALCULATION

2012 ◽  
Vol 19 (04) ◽  
pp. 1250040 ◽  
Author(s):  
CHUNSHAN HE ◽  
ZHIBING LI ◽  
WEILIANG WANG
Keyword(s):  
Density Functional Theory ◽  
Boron Carbide ◽  
Work Function ◽  
Density Functional ◽  
Dft Calculation ◽  
Slab Model ◽  
Functional Theory ◽  
Work Functions

The work functions of (001) and (00-1) surfaces of B4C are investigated with density functional theory and symmetry slab model. These two surfaces are found to be almost nonpolarized and their work functions are 5.15 eV and 5.46 eV, respectively.

Luminescence and density functional theory (DFT) calculation of undoped nitridosilicate phosphors for light-emitting diodes

2012 ◽  
Vol 22 (12) ◽  
pp. 5828 ◽  
Author(s):  
Chiao-Wen Yeh ◽  
Yun-Ping Liu ◽  
Zhi Ren Xiao ◽  
Yin-Kuo Wang ◽  
Shu-Fen Hu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Dft Calculation ◽  
Light Emitting Diodes ◽  
Functional Theory ◽  
Light Emitting

scholarly journals Electronic Properties of Ethylene Glycol and Styrene Glycol: DFT Calculation

2021 ◽  
Vol 9 (8) ◽  
pp. 3040-3045
Author(s):  
Mahnaz Fatima
Keyword(s):  
Density Functional Theory ◽  
Ethylene Glycol ◽  
Charge Density ◽  
Density Functional ◽  
Dft Calculation ◽  
Theoretical Study ◽  
Density Of State ◽  
Functional Theory ◽  
Computational Program ◽  
State Charge

Abstract: In this paper we worked on a theoretical study of Ethylene glycol and styrene glycol Which is based on density functional theory, implement in computational program SIESTA with use of general gradient approximation (GGA) of Perdew, Burke and Emzerhof (PBE) scheme for an account of exchange co-relation effect to obtain density of state , projected density of state and charge density. Keywords: Density functional theory, SIESTA, Density of state .Projected density of state ,charge density .

DFT Calculation for Oxidation Reaction of SiC(0001)

2019 ◽  
Vol 963 ◽  
pp. 208-212
Author(s):  
Tomoya Ono
Keyword(s):  
Density Functional Theory ◽  
Oxidation Reaction ◽  
Density Functional ◽  
Dft Calculation ◽  
Density Functional Theory Calculation ◽  
Oxygen Molecule ◽  
Functional Theory ◽  
Theory Calculation

The reaction-limiting process for the oxidation of SiC(0001) was investigated by density functional theory calculation. I found that the oxygen molecule insertion to the interfacial SiC bonds is the limiting process and the barrier is 3.21 eV. It is also found that the CO detachment is not limiting process because the barrier becomes small when the interfacial C atom is surrounded by three O atoms.

A density functional theory (DFT) calculation of the geometry and vibrational spectrum of natural product, ginkgolide B

2000 ◽  
Vol 528 (1-3) ◽  
pp. 193-198 ◽  
Author(s):  
Wei-Liang Zhu ◽  
Chum Mok Puah ◽  
Xiao-Jian Tan ◽  
Hua-Liang Jiang ◽  
Kai-Xian Chen ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Vibrational Spectrum ◽  
Natural Product ◽  
Density Functional ◽  
Dft Calculation ◽  
Ginkgolide B ◽  
Functional Theory
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