Thermal unimolecular decomposition mechanism of 2,4,6-trinitrotoluene: a first-principles DFT study

2010 ◽  
Vol 127 (4) ◽  
pp. 327-344 ◽  
Author(s):  
Xiao-Fang Chen ◽  
Ji-Feng Liu ◽  
Zi-Hui Meng ◽  
Ke-Li Han
Keyword(s):  
First Principles ◽  
Decomposition Mechanism ◽  
Dft Study ◽  
Unimolecular Decomposition

Unimolecular decomposition of the isomers of [HNO2]+ and [HNO2]− systems: a DFT study

1999 ◽  
Vol 248 (2-3) ◽  
pp. 147-159 ◽  
Author(s):  
Debasis Sengupta ◽  
Raman Sumathi ◽  
S.D. Peyerimhoff
Keyword(s):  
Dft Study ◽  
Unimolecular Decomposition

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.

scholarly journals Decomposition Mechanism of Zinc Ammine Borohydride: A First-Principles Calculation

2018 ◽  
Vol 122 (8) ◽  
pp. 4241-4249 ◽  
Author(s):  
Xiaowei Chen ◽  
Weidong Zou ◽  
Renquan Li ◽  
Guanglin Xia ◽  
Xuebin Yu
Keyword(s):  
First Principles ◽  
Decomposition Mechanism ◽  
First Principles Calculation

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

DFT study of bio-oil decomposition mechanism on a Co stepped surface: Acetic acid as a model compound

2015 ◽  
Vol 40 (1) ◽  
pp. 330-339 ◽  
Author(s):  
Xinbao Li ◽  
Shurong Wang ◽  
Yingying Zhu ◽  
Guohua Yang ◽  
Pengjun Zheng
Keyword(s):  
Acetic Acid ◽  
Model Compound ◽  
Decomposition Mechanism ◽  
Dft Study ◽  
Bio Oil ◽  
Stepped Surface

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.

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