Density Functional Theory Calculations Decipher Complex Reaction Pathways of 6:2 Fluorotelomer Sulfonate to Perfluoroalkyl Carboxylates Initiated by Hydroxyl Radical

2021 ◽  
Author(s):  
Yanyan Zhang ◽  
Jinxia Liu ◽  
Subhasis Ghoshal ◽  
Audrey Moores
Keyword(s):  
Density Functional Theory ◽  
Hydroxyl Radical ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Reaction Pathways ◽  
Complex Reaction ◽  
Functional Theory

DFT studies on the distinct mechanisms of C–H activation and oxidation reactions mediated by mononuclear- and binuclear-palladium

2018 ◽  
Vol 47 (17) ◽  
pp. 6102-6111 ◽  
Author(s):  
Lu-Lu Zhang ◽  
Lei Zhang ◽  
Shi-Jun Li ◽  
De-Cai Fang
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Reaction Pathways ◽  
Dft Studies ◽  
Oxidation Reactions ◽  
Functional Theory

A series of density functional theory calculations have been carried out to investigate the detailed mechanisms of C–H activation and oxidation reactions, and further to disclose the distinct effects of mononuclear- and binuclear-palladium on these reaction pathways.

scholarly journals A computational study of the competing reaction mechanisms of the photo-catalytic reduction of CO2 on anatase(101)

2016 ◽  
Vol 18 (36) ◽  
pp. 25010-25021 ◽  
Author(s):  
Chung Man Ip ◽  
Alessandro Troisi
Keyword(s):  
Carbon Dioxide ◽  
Density Functional Theory ◽  
Reaction Mechanisms ◽  
Density Functional ◽  
Catalytic Reduction ◽  
Computational Study ◽  
Density Functional Theory Calculations ◽  
Reaction Pathways ◽  
Functional Theory ◽  
Reduction Of Co2

Three reaction pathways for the photocatalytic reduction of carbon dioxide to methane are investigated with density functional theory calculations.

Decomposition of methyl species on a Ni(211) surface: investigations of the electric field influence

2014 ◽  
Vol 4 (11) ◽  
pp. 4020-4035 ◽  
Author(s):  
Fanglin Che ◽  
Alyssa J. Hensley ◽  
Su Ha ◽  
Jean-Sabin McEwen
Keyword(s):  
Density Functional Theory ◽  
Electric Field ◽  
External Electric Field ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Reaction Pathways ◽  
Functional Theory ◽  
Field Influence

Density functional theory calculations are performed to examine how an external electric field can alter the reaction pathways on a stepped Ni(211) surface with regard to the decomposition of methyl species.

Adsorption and reaction pathways of 7-octenoic acid on copper

2021 ◽  
Vol 23 (10) ◽  
pp. 5834-5844
Author(s):  
Robert Bavisotto ◽  
Resham Rana ◽  
Nicholas Hopper ◽  
Dustin Olson ◽  
Wilfred T. Tysoe
Keyword(s):  
Density Functional Theory ◽  
Surface Chemistry ◽  
Surface Science ◽  
First Principles ◽  
Density Functional ◽  
Copper Substrate ◽  
Ultrahigh Vacuum ◽  
Density Functional Theory Calculations ◽  
Reaction Pathways ◽  
Functional Theory

The surface chemistry of 7-octenoic acid was studied on a clean copper substrate in ultrahigh vacuum using a combination of surface science techniques and is supplemented by first-principles density functional theory calculations.

Is a Non-Transition Element Nitride Ferromagnet Ever Achievable? Indication of the N-N Pairing Instability

2006 ◽  
Vol 71 (11-12) ◽  
pp. 1525-1531 ◽  
Author(s):  
Wojciech Grochala
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Transition Element ◽  
Density Functional Theory Calculations ◽  
Functional Theory

The enthalpy of four polymorphs of CaN has been scrutinized at 0 and 100 GPa using density functional theory calculations. It is shown that structures of diamagnetic calcium diazenide (Ca2N2) are preferred over the cubic ferromagnetic polymorph (CaN) postulated before, both at 0 and 100 GPa.

scholarly journals Tensor-structured algorithm for reduced-order scaling large-scale Kohn–Sham density functional theory calculations

2021 ◽  
Vol 7 (1) ◽  
Author(s):  
Chih-Chuen Lin ◽  
Phani Motamarri ◽  
Vikram Gavini
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Large Scale ◽  
Density Functional Theory Calculations ◽  
System Size ◽  
Real Space ◽  
Functional Theory ◽  
Reduced Order ◽  
Separable Approximation ◽  
Tensor Basis

AbstractWe present a tensor-structured algorithm for efficient large-scale density functional theory (DFT) calculations by constructing a Tucker tensor basis that is adapted to the Kohn–Sham Hamiltonian and localized in real-space. The proposed approach uses an additive separable approximation to the Kohn–Sham Hamiltonian and an L1 localization technique to generate the 1-D localized functions that constitute the Tucker tensor basis. Numerical results show that the resulting Tucker tensor basis exhibits exponential convergence in the ground-state energy with increasing Tucker rank. Further, the proposed tensor-structured algorithm demonstrated sub-quadratic scaling with system-size for both systems with and without a gap, and involving many thousands of atoms. This reduced-order scaling has also resulted in the proposed approach outperforming plane-wave DFT implementation for systems beyond 2000 electrons.

Sign in / Sign up

Export Citation Format

Share Document