On the role of the termolecular reactions 2O2 + H2 → 2HO2 and 2O2 + H2 → H + HO2 + O2 in formation of the first radicals in hydrogen combustion: ab initio predictions of energy barriers

2017 ◽  
Vol 19 (3) ◽  
pp. 2175-2185 ◽  
Author(s):  
M. Monge-Palacios ◽  
Homayoon Rafatijo
Keyword(s):  
Ab Initio ◽  
Barrier Height ◽  
Hydrogen Combustion ◽  
Initial Reaction ◽  
Energy Barriers

We have identified a new initial reaction in hydrogen combustion with a low barrier height and thus competitive: 2O2 + H2 → 2HO2.

scholarly journals Hydrogen diffusion out of ruthenium—an ab initio study of the role of adsorbates

2020 ◽  
Vol 22 (15) ◽  
pp. 7935-7941
Author(s):  
Chidozie Onwudinanti ◽  
Geert Brocks ◽  
Vianney Koelman ◽  
Thomas Morgan ◽  
Shuxia Tao
Keyword(s):  
Ab Initio ◽  
Hydrogen Diffusion ◽  
Ab Initio Study ◽  
Energy Barriers ◽  
Near Surface

The energy barriers to hydrogen diffusion from near-surface interstitial sites in ruthenium are determined by the presence of adsorbates.

Revisiting the reaction energetics of the CH3O˙ + O2 (3Σ−) reaction: the crucial role of post-CCSD(T) corrections

2019 ◽  
Vol 21 (12) ◽  
pp. 6559-6565 ◽  
Author(s):  
Subhasish Mallick ◽  
Amit Kumar ◽  
Pradeep Kumar
Keyword(s):  
Ab Initio ◽  
Barrier Height ◽  
Crucial Role ◽  
Reaction Energy ◽  
High Level

The CH3O˙ + O2 reaction has been studied by means of high level ab initio calculations to predict the reaction energy and barrier height with chemical accuracy.

The role of density reduction in lithiated amorphous silicon: Molecular dynamics and ab-initio studies

2021 ◽  
Author(s):  
Jay Krishan Dora ◽  
Charchit Saraswat ◽  
Ashish Gour ◽  
Sudipto Ghosh ◽  
Natraj Yedla ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Amorphous Silicon ◽  
Density Reduction

scholarly journals Structural Parameters and Internal Rotational Barriers of tert-Butylammonium Ion: AM1 and ab initio Calculations

1992 ◽  
Vol 47 (12) ◽  
pp. 1255-1256
Author(s):  
Hiroyuki Ishida ◽  
Yoshihiro Kubozono ◽  
Setsuo Kashino ◽  
Ryuichi Ikeda
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Internal Rotation ◽  
Barrier Height ◽  
Structural Parameters ◽  
Mo Calculations ◽  
Ab Initio Mo Calculations ◽  
Rotational Barriers ◽  
Ab Initio Mo ◽  
Internal Rotational Barriers

Semiempirical and ab initio MO calculations were performed to estimate the structural parameters of tert-butylammonium ion and its potential energies for the internal rotation of the CH3 and NH3+ groups. The barrier height for the rotation of NH3+ was found to be lower than for that of CH3 , corresponding to the C - N bond being longer than the C - C bond.

On the role of hydrogen filled vacancies on the embrittlement of zirconium: An ab initio investigation

2015 ◽  
Vol 467 ◽  
pp. 311-319 ◽  
Author(s):  
Pär A.T. Olsson ◽  
Kwadwo Kese ◽  
Anna-Maria Alvarez Holston
Keyword(s):  
Ab Initio

Insights into the synergistic role of metal–lattice oxygen site pairs in four-centered C–H bond activation of methane: the case of CuO

2016 ◽  
Vol 6 (11) ◽  
pp. 3984-3996 ◽  
Author(s):  
Jithin John Varghese ◽  
Quang Thang Trinh ◽  
Samir H. Mushrif
Keyword(s):  
Activation Energy ◽  
Copper Oxide ◽  
Bond Activation ◽  
Lattice Oxygen ◽  
Oxide Surfaces ◽  
Energy Barriers ◽  
Metal Lattice ◽  
Oxygen Site ◽  
Site Pair

Of the three mechanisms for activation of methane on copper and copper oxide surfaces, the under-coordinated Cu–O site pair mediated mechanism on CuO surfaces has the lowest activation energy barriers.

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