A first-principles DFT study on the adsorption behaviour of CO, CO2, and O3 on pristine B24N24 and silicon-decorated B24N24 nanosheet

2021 ◽  
pp. 1-8
Author(s):  
Md. Mehade Hasan ◽  
Md. Humaun Kabir ◽  
Md. Alamgir Badsha ◽  
Md. Rakib Hossain
Keyword(s):  
First Principles ◽  
Dft Study ◽  
Adsorption Behaviour

scholarly journals First principles DFT study of interstitial hydrogen and oxygen atoms in the MAX phase Ti2AlN

RSC Advances ◽  
2017 ◽  
Vol 7 (60) ◽  
pp. 37852-37857 ◽  
Author(s):  
Francesco Colonna ◽  
Christian Elsässer
Keyword(s):  
Ab Initio ◽  
Corrosion Protection ◽  
First Principles ◽  
Dft Study ◽  
Max Phase ◽  
Oxygen Absorption ◽  
Protection Potential ◽  
And Diffusion ◽  
Interstitial Hydrogen ◽  
Oxygen Atoms

We model hydrogen and oxygen absorption and diffusion in Ti2AlN via ab initio simulations to assess its corrosion protection potential.

A comparative DFT study of the oxidation of Al crystals and nanoparticles

2021 ◽  
Author(s):  
Pengqi Hai ◽  
Chao Wu
Keyword(s):  
First Principles ◽  
Dft Study ◽  
First Principles Calculations ◽  
Al Nanoparticles

The thermodynamic and kinetic behaviors of O atoms on/in different Al nanoparticles (ANPs) and Al crystals have been systematically studied using first-principles calculations. The O adsorption strength on clean Al...

scholarly journals Surface phase diagrams of La-based perovskites towards the O-rich limit from first principles

2019 ◽  
Vol 21 (24) ◽  
pp. 12859-12871 ◽  
Author(s):  
Yang Li ◽  
Jie Yang ◽  
Yi-An Zhu ◽  
Zhi-Jun Sui ◽  
Xing-Gui Zhou ◽  
...  
Keyword(s):  
Phase Diagrams ◽  
First Principles ◽  
Dft Study ◽  
Surface Phase ◽  
Oxygen Gas

A DFT study of surface phase diagrams of La-based perovskites in equilibrium with oxygen gas.

scholarly journals Structural and Electronic Properties of Iron-Doped Sodium Montmorillonite Clays: A First-Principles DFT Study

ACS Omega ◽  
2019 ◽  
Vol 4 (11) ◽  
pp. 14369-14377
Author(s):  
Camila R. Ferreira ◽  
Sandra H. Pulcinelli ◽  
Luisa Scolfaro ◽  
Pablo D. Borges
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Dft Study ◽  
Sodium Montmorillonite ◽  
Montmorillonite Clays ◽  
Structural And Electronic Properties ◽  
Iron Doped

First-principles study of borohydride adsorption properties on osmium nanoparticles and surfaces: understanding the effects of facets, size and local sites

2014 ◽  
Vol 4 (5) ◽  
pp. 1301-1312 ◽  
Author(s):  
Mary Clare Sison Escaño ◽  
Ryan Lacdao Arevalo ◽  
Előd Gyenge ◽  
Hideaki Kasai
Keyword(s):  
First Principles ◽  
Adsorption Properties ◽  
Dft Study ◽  
First Principles Study

The first DFT study of borohydride interaction with Os nanoparticles/surfaces, elucidating the effects of facets, size and local sites, is presented.

scholarly journals Ionicity and birefringence of α-LiNH4SO4crystals: ab initio DFT study, X-ray spectroscopy measurements

RSC Advances ◽  
2017 ◽  
Vol 7 (12) ◽  
pp. 6889-6901 ◽  
Author(s):  
M. Ya. Rudysh ◽  
M. G. Brik ◽  
O. Y. Khyzhun ◽  
A. O. Fedorchuk ◽  
I. V. Kityk ◽  
...  
Keyword(s):  
Band Structure ◽  
Ab Initio ◽  
Electronic Properties ◽  
First Principles ◽  
Experimental Studies ◽  
Dft Study ◽  
X Ray ◽  
Complex Approach ◽  
Ab Initio Dft

The structural, electronic properties and ionicity of the α-LiNH4SO4dielectric crystals are examined using a complex approach: experimental studies of X-ray spectroscopy and the first principles band structure techniques within a framework of DFT.

A first-principles DFT study of UN bulk and (001) surface: Comparative LCAO and PW calculations

2008 ◽  
Vol 29 (13) ◽  
pp. 2079-2087 ◽  
Author(s):  
R. A. Evarestov ◽  
A. V. Bandura ◽  
M. V. Losev ◽  
E. A. Kotomin ◽  
Yu. F. Zhukovskii ◽  
...  
Keyword(s):  
First Principles ◽  
Dft Study
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