Ab initio calculations of the reaction pathways for methane decomposition over the Cu (111) surface

2011 ◽  
Vol 135 (6) ◽  
pp. 064707 ◽  
Author(s):  
Grzegorz Gajewski ◽  
Chun-Wei Pao
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Methane Decomposition ◽  
Reaction Pathways

Bonded Hydrogen Atom Participation in Metastable Defect Formation in Hydrogenated Amorphous Silicon

1998 ◽  
Vol 507 ◽  
Author(s):  
G. Lucovsky ◽  
H. Yang
Keyword(s):  
Hydrogen Atom ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Amorphous Silicon ◽  
Defect Formation ◽  
Hydrogenated Amorphous Silicon ◽  
Reaction Pathways ◽  
Reaction Barriers ◽  
Hydrogenated Amorphous ◽  
Metastable Defect

ABSTRACTThis paper proposes intrinsic reaction pathways for generation of metastable defects in hydrogenated undoped or intrinsic amorphous silicon (i-a-Si:H). Since these pathways involve only silicon (Si) and hydrogen (H) atoms, this approach is valid for device grade materials in which concentrations of oxygen (0) atoms, and nitrogen-hydrogen (N-H) groups are present at concentrations below about 1019 cm−3. Ab initio calculations demonstrate that the proposed generation pathway reactions are exothermic with relatively small reaction barriers (< 0.4 eV).

Energetics of non-heme iron reactivity: can ab initio calculations provide the right answer?

2020 ◽  
Vol 22 (41) ◽  
pp. 23908-23919
Author(s):  
Milica Feldt ◽  
Carlos Martín-Fernández ◽  
Jeremy N. Harvey
Keyword(s):  
Hydrogen Atom ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Computational Methods ◽  
Hydrogen Atom Transfer ◽  
Heme Iron ◽  
Reaction Pathways ◽  
Non Heme Iron ◽  
Epoxidation Reaction ◽  
The Right

We use a variety of computational methods to characterize and compare the hydrogen atom transfer (HAT) and epoxidation reaction pathways for oxidation of cyclohexene by an iron(iv)-oxo complex.

scholarly journals Understanding the effects of oxygen defects on the redox reaction pathways in LiVPO4F by combining ab initio calculations with experiments

2019 ◽  
Vol 7 (21) ◽  
pp. 13060-13070 ◽  
Author(s):  
Heetaek Park ◽  
Minkyung Kim ◽  
ShinYoung Kang ◽  
Byoungwoo Kang
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Redox Reaction ◽  
Reaction Pathways ◽  
Oxygen Defects

Asymmetric redox reaction pathways in LiVPO4F can be understood by a presence of oxygen defects in fluorine sites.

Modeling reaction pathways of low energy particle deposition on thiophene via ab initio calculations

2011 ◽  
Vol 510 (4-6) ◽  
pp. 197-201 ◽  
Author(s):  
Jasmine D. Crenshaw ◽  
Simon R. Phillpot ◽  
Nedialka Iordanova ◽  
Susan B. Sinnott
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Particle Deposition ◽  
Low Energy ◽  
Reaction Pathways ◽  
Energy Particle

Millimetre-wave and infrared spectroscopy of Br13 CN: anharmonic force field of cyanogen bromide from spectroscopic data and ab initio calculations

1997 ◽  
Vol 90 (3) ◽  
pp. 495-497
Author(s):  
CLAUDIO ESPOSTI ◽  
FILIPPO TAMASSIA ◽  
CRISTINA PUZZARINI ◽  
RICCARDO TARRONI ◽  
ZDENEK ZELINGER
Keyword(s):  
Infrared Spectroscopy ◽  
Force Field ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Spectroscopic Data ◽  
Cyanogen Bromide ◽  
Millimetre Wave ◽  
Anharmonic Force
Sign in / Sign up

Export Citation Format

Share Document