Multidimensional Energy Barrier Surface Study for the Dissociative Adsorption of H2Impinging on a Si(111)(1×1) Surface:  First-Principles Calculations†

1997 ◽  
Vol 101 (36) ◽  
pp. 6545-6548 ◽  
Author(s):  
B. R. Wu ◽  
C. Cheng ◽  
S.-L. Lee
Keyword(s):  
First Principles ◽  
Energy Barrier ◽  
Dissociative Adsorption ◽  
First Principles Calculations ◽  
Surface Study ◽  
Barrier Surface

First Principles Calculations on Lithium Diffusion near Surface and in Bulk of Fe-doped LiCoPO4

2021 ◽  
Author(s):  
Kuan-Ching Wu ◽  
Chieh-Ming Hsieh ◽  
Bor Kae Chang
Keyword(s):  
Cathode Material ◽  
Lithium Ion Batteries ◽  
High Voltage ◽  
First Principles ◽  
Energy Barrier ◽  
Lithium Ion ◽  
First Principles Calculations ◽  
Near Surface ◽  
Lithium Diffusion ◽  
Olivine Phosphate

The olivine phosphate LiCoPO4 is a prospective cathode material in high voltage lithium ion batteries. During lithium diffusion, the ions must overcome diffusion energy barrier near the surface and in...

Tritium diffusion in a Li2TiO3 crystal terminated with the (001) surface from first-principles calculations

2020 ◽  
Vol 22 (46) ◽  
pp. 27206-27213
Author(s):  
Jin-Yang Su ◽  
Wen Yang ◽  
Jia-Hong Zhu ◽  
Wei-Hua Wang ◽  
Kun Li ◽  
...  
Keyword(s):  
First Principles ◽  
Energy Barrier ◽  
First Principles Calculations ◽  
Tritium Atom

The tritium atom would overcome an energy barrier of about 1.56 eV to hop from the inside of the Li2TiO3 crystal to the (001) surface and diffuse preferentially along the [100] direction on the surface.

scholarly journals Dissociative adsorption of O2 on negatively charged nitrogen-doped single-walled carbon nanotubes: first-principles calculations

RSC Advances ◽  
2016 ◽  
Vol 6 (87) ◽  
pp. 84155-84163 ◽  
Author(s):  
Divya Srivastava ◽  
Kari Laasonen
Keyword(s):  
Carbon Nanotubes ◽  
Dft Calculations ◽  
First Principles ◽  
Single Walled Carbon Nanotubes ◽  
Dissociative Adsorption ◽  
First Principles Calculations ◽  
Nitrogen Doped ◽  
Single Walled Carbon ◽  
Additional Charges ◽  
Walled Carbon Nanotubes

Spin unrestricted DFT calculations have been used to study the molecular and dissociative adsorption of O2 on achiral substitutional nitrogen-doped single-walled carbon nanotubes with and without additional charges.

scholarly journals First-principles calculations of the energy barrier to dislocation motion in Si and GaAs

1995 ◽  
Vol 51 (19) ◽  
pp. 13138-13145 ◽  
Author(s):  
S. Öberg ◽  
P. K. Sitch ◽  
R. Jones ◽  
M. I. Heggie
Keyword(s):  
First Principles ◽  
Energy Barrier ◽  
Dislocation Motion ◽  
First Principles Calculations

scholarly journals Surface localized magnetism in transition metal doped alumina

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Erik C. Nykwest ◽  
Dennis Trujillo ◽  
S. Pamir Alpay
Keyword(s):  
Transition Metals ◽  
Data Storage ◽  
First Principles ◽  
Energy Barrier ◽  
Magnetic Moments ◽  
First Principles Calculations ◽  
Structural Ceramic ◽  
Surface Functionality ◽  
Metal Doped ◽  
Novel Applications

AbstractAlumina is a structural ceramic that finds many uses in a broad range of applications. It is widely employed in the aerospace and biomedical sectors due to its stability at high temperatures and in harsh chemical environments. Here, we show that magnetism can be induced at alumina surfaces by doping with 3d transition metals. We analyze the electronic structure, spin magnetic moments, and spin density of $$\alpha $$ α -Al$$_{2}$$ 2 O$$_{3}$$ 3 as a function of both dopant species (Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu) and depth using first principles calculations. Our results show that all dopants, with the exception of Sc, produce magnetic moments that are concentrated to the surface of alumina with varying degrees of delocalization. It is seen that all of the dopants are at least meta-stable on the surface and must overcome an energy barrier of 0.19–1.14 eV in order to diffuse from the surface into the bulk. As a result of judiciously doping with select 3d transition metals the surface of alumina can be made magnetic. This could lead to novel applications in data storage, catalysis, and biomedical engineering through an added surface functionality.

The effect of protons on the Mg2+ migration in an α-V2O5 cathode for magnesium batteries: a first-principles investigation

2019 ◽  
Vol 21 (14) ◽  
pp. 7406-7411 ◽  
Author(s):  
Dixing Ni ◽  
Jing Shi ◽  
Wan Xiong ◽  
Shuying Zhong ◽  
Bo Xu ◽  
...  
Keyword(s):  
First Principles ◽  
Energy Barrier ◽  
First Principles Calculations ◽  
Ion Diffusion ◽  
Magnesium Batteries

Via first-principles calculations, we showed that the Mg-ion diffusion energy barrier in α-V2O5 can be substantially decreased through hydrogenation.

scholarly journals Predicting Intrinsic Antiferromagnetic and Ferroelastic MnF4 monolayer with Controllable Magnetization

2021 ◽  
Author(s):  
Shaowen Xu ◽  
Fanhao Jia ◽  
xuli cheng ◽  
Wei Ren
Keyword(s):  
First Principles ◽  
Energy Barrier ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Multiferroic Materials ◽  
Miniaturized Devices

Two-dimensional multiferroic materials with controllable magnetism have promising prospects in miniaturized devices. By performing first-principles calculations, we predict that MnF4 monolayer is a ferroelastic semiconductor with an energy barrier ~160...

Atomic and electronic structure of superionic solid electrolyte Li10GeP2S12

2012 ◽  
Vol 1440 ◽  
Author(s):  
Ka Xiong ◽  
Roberto Longo Pazos ◽  
Kyeongjae Cho
Keyword(s):  
Electronic Structure ◽  
Solid Electrolyte ◽  
Band Gap ◽  
Electronic Properties ◽  
First Principles ◽  
Energy Barrier ◽  
Ion Conductivity ◽  
First Principles Calculations ◽  
Interstitial Diffusion ◽  
Atomic And Electronic Structure

ABSTRACTWe investigate the electronic structure of interstitial Li and Li vacancy in Li10GeP2S12 by first principles calculations. We find that the Li vacancy and interstitial Li+ ion do not introduce states in the band gap hence they do not deteriorate the electronic properties of Li10GeP2S12. The energy barrier for Li interstitial diffusion in Li10GeP2S12 is estimated to be 1.4 eV, which is much larger than that of the Li vacancy in Li10GeP2S12. This fact suggests that the ion conductivity arises from the migration of Li vacancy.

Molecular processes on oxide surfaces studied by first-principles calculations

1998 ◽  
Vol 62 (5) ◽  
pp. 669-685 ◽  
Author(s):  
M. J. Gillan ◽  
P. J. D. Lindan ◽  
L. N. Kantorovich ◽  
S. P. Bates
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Organic Molecules ◽  
Dissociative Adsorption ◽  
Basis Sets ◽  
Oxide Surfaces ◽  
First Principles Calculations ◽  
Short Introduction ◽  
Functional Theory ◽  
Dynamical Simulation

AbstractFirst-principles quantum techniques based on density functional theory (DFT) have made important contributions to the understanding of oxide surfaces over the last four years. Important features of these calculations include: the use of periodic boundary conditions, which avoid the edge effects associated with the cluster approach; plane-wave basis sets, which make the calculation of ionic forces straightforward, so that both static relaxation and dynamical simulation can be done; and the approximate inclusion of electron correlation. A short introduction to DFT techniques is given, and recent work on the structure and energetics of a variety of oxide surfaces is presented. It is shown how the techniques can be used to study molecular and dissociative adsorption of molecules on oxide surfaces, with the emphasis on water and simple organic molecules. The growing importance of dynamical first-principles simulation in the study of surface chemical reactions is illustrated.

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