Hägg carbide surfaces induced Pt morphological changes: a theoretical insight

2016 ◽  
Vol 6 (17) ◽  
pp. 6726-6738 ◽  
Author(s):  
Yurong He ◽  
Peng Zhao ◽  
Wenping Guo ◽  
Yong Yang ◽  
Chun-Fang Huo ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Morphological Changes ◽  
Fischer Tropsch ◽  
Functional Theory ◽  
Diffusion Behavior ◽  
Spin Polarized ◽  
And Diffusion ◽  
Theoretical Insight

Comprehensive spin-polarized density functional theory (DFT) combined with ab initio molecular dynamic (AIMD) simulations have been performed to explore the structures, energies, and diffusion behavior of platinum on Fe5C2 surfaces with importance in Fischer–Tropsch (F–T) catalysis.

The ab initio density functional theory applied for spin-polarized calculations

2020 ◽  
Vol 152 (5) ◽  
pp. 054109 ◽  
Author(s):  
Szymon Śmiga ◽  
Volodymyr Marusiak ◽  
Ireneusz Grabowski ◽  
Eduardo Fabiano
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Functional Theory ◽  
Spin Polarized

Barrier to Migration of the Intrinsic Defects in Silicon in Different Charged System Using First-principles Calculations

2005 ◽  
Vol 864 ◽  
Author(s):  
Jinyu Zhang
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
First Principles Calculations ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Diffusion Behavior ◽  
Generalized Gradient Approximation ◽  
Charged System ◽  
And Diffusion

AbstractUsing density functional theory (DFT) calculations within the generalized gradient approximation (GGA), we have investigated the structure, energies and diffusion behavior of Si defects including interstitial, vacancy, FFCD and divacancy in various charged states.

Behavior of Si Interstitials and Boron-Interstitial Pairs at the Si/SiO2 Interface

2004 ◽  
Vol 810 ◽  
Author(s):  
Taras A. Kirichenko ◽  
Decai Yu ◽  
Sanjay K. Banerjee ◽  
Gyeong S. Hwang
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Valuable Insight ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Diffusion Behavior ◽  
Generalized Gradient Approximation ◽  
And Diffusion ◽  
Insight Into

ABSTRACTUsing density functional theory calculations within the generalized gradient approximation, we have investigated the structure, energetics, bonding, and diffusion behavior of Si interstitials and boron-interstitial pairs at the Si/SiO2 interface. We find that interstitials are significantly stabilized at the Si/SiO2 interface and prefer to reside on the SiO2 side rather than the Si side. Due to the interstitial stabilization, boron-interstitial pairs are likely to be easily dissociated in the vicinity of the Si/SiO2 interface. This study provides valuable insight into interstitial annihilation and boron precipitation at the interface.

Potassium adsorption behavior on hcp cobalt as model systems for the Fischer–Tropsch synthesis: a density functional theory study

2017 ◽  
Vol 19 (19) ◽  
pp. 12246-12254 ◽  
Author(s):  
Qingjun Chen ◽  
Ingeborg-Helene Svenum ◽  
Yanying Qi ◽  
Ljubisa Gavrilovic ◽  
De Chen ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Density Functional ◽  
Model Systems ◽  
Adsorption Behavior ◽  
Density Functional Theory Study ◽  
Fischer Tropsch ◽  
Functional Theory ◽  
Fischer Tropsch Synthesis ◽  
And Diffusion

The potassium adsorption and diffusion on hcp cobalt particles has been investigated in detail using DFT calculations.

scholarly journals Density Functional Theory and Complete Basis Set Ab Initio Computational Study of Five-, Six-, Seven- and Eight-hydrogen Coordinated Carbon Cations

1999 ◽  
Vol 23 (8) ◽  
pp. 502-503
Author(s):  
Branko S. Jursic
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Computational Study ◽  
Basis Set ◽  
Functional Theory ◽  
Complete Basis ◽  
Complete Basis Set ◽  
High Level

High level ab initio and density functional theory studies are performed on highly protonated methane species.

scholarly journals Ab initio molecular dynamics of hydrogen on tungsten surfaces

2021 ◽  
Author(s):  
Alberto Rodríguez-Fernández ◽  
Laurent Bonnet ◽  
Pascal Larrégaray ◽  
Ricardo Díez Muiño
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Ab Initio Molecular Dynamics ◽  
Dissociation Process ◽  
Functional Theory ◽  
Classical Molecular Dynamics ◽  
Hydrogen Molecules

The dissociation process of hydrogen molecules on W(110) was studied using density functional theory and classical molecular dynamics.

Flexoelectricity in atomic monolayers from first principles

Nanoscale ◽  
2020 ◽  
Author(s):  
Shashikant Kumar ◽  
David Codony ◽  
Irene Arias ◽  
Phanish Suryanarayana
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Ab Initio ◽  
First Principles ◽  
Density Functional ◽  
Transition Metal Dichalcogenides ◽  
Functional Theory ◽  
Group Iii ◽  
Flexoelectric Effect ◽  
Metal Dichalcogenides

We study the flexoelectric effect in fifty-four select atomic monolayers using ab initio Density Functional Theory (DFT). Specifically, considering representative materials from each of Group III monochalcogenides, transition metal dichalcogenides...

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