NO oxidation catalysis on copper doped hexagonal phase LaCoO3: a combined experimental and theoretical study

2014 ◽  
Vol 16 (11) ◽  
pp. 5106 ◽  
Author(s):  
Chen Zhou ◽  
Xiao Liu ◽  
Chunzheng Wu ◽  
Yanwei Wen ◽  
Yejian Xue ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Hexagonal Phase ◽  
Oxidation Catalysis ◽  
No Oxidation

Single-atom iron catalyst with single-vacancy graphene-based substrate as a novel catalyst for NO oxidation: a theoretical study

2018 ◽  
Vol 8 (16) ◽  
pp. 4159-4168 ◽  
Author(s):  
Weijie Yang ◽  
Zhengyang Gao ◽  
Xiaoshuo Liu ◽  
Xiang Li ◽  
Xunlei Ding ◽  
...  
Keyword(s):  
Nitric Oxide ◽  
Power Plants ◽  
Theoretical Study ◽  
Iron Catalyst ◽  
No Oxidation ◽  
Single Atom ◽  
Single Vacancy ◽  
Novel Catalyst

Nitric oxide (NO) emitted from coal-fired power plants has raised global concerns.

Synergistic interaction and mechanistic evaluation of NO oxidation catalysis on Pt/Fe2O3 cubes

2020 ◽  
pp. 127447
Author(s):  
Zihao Li ◽  
Sheng Dai ◽  
Lei Ma ◽  
Zan Qu ◽  
Naiqiang Yan ◽  
...  
Keyword(s):  
Synergistic Interaction ◽  
Oxidation Catalysis ◽  
No Oxidation

Quantum chemistry study on the oxidation of NO catalyzed by ZSM5 supported Mn/Co–Al/Ce

2017 ◽  
Vol 16 (05) ◽  
pp. 1750044 ◽  
Author(s):  
Zhengcheng Wen ◽  
Mengmeng Du ◽  
Yuan Li ◽  
Zhihua Wang ◽  
Jiangrong Xu ◽  
...  
Keyword(s):  
Quantum Chemistry ◽  
Catalytic Effect ◽  
Catalytic Mechanism ◽  
Theoretical Study ◽  
No Oxidation ◽  
Quantum Chemistry Calculation ◽  
Detailed Mechanism ◽  
Chemistry Calculation ◽  
Oxidation Of No ◽  
Theoretical Results

The detailed mechanism of NO oxidation catalyzed by ZSM5 supported Mn/Co–Al/Ce is investigated and revealed by Quantum Chemistry Calculation. A three-step catalytic mechanism for NO oxidation is proposed and studied. Theoretical results show that, the activate energies of reactions catalyzed by ZSM-5 supported Mn/Co (71.1[Formula: see text]kJ/mol/80.6[Formula: see text]kJ/mol) are much lower than that obtained from the direct NO oxidation. This indicates that the ZSM-5 supported Mn/Co has an obvious catalytic effect. When the active center Si is replaced by Al and Ce, the activation energies are further decreased to about 40[Formula: see text]kJ/mol. This indicates that the doping of Al and Ce can obviously improve the catalytic effect. The theoretical study illustrates that the catalysts for NO oxidation not only relate to the supported transition metal such as Co and Mn, but also highly relate to the activity centers such as Al and Ce.

Propene oxidation catalysis and electronic structure of M55 particles (M = Pd or Rh): differences and similarities between Pd55 and Rh55

2020 ◽  
Vol 22 (21) ◽  
pp. 11783-11796
Author(s):  
Bo Zhu ◽  
Masahiro Ehara ◽  
Shigeyoshi Sakaki
Keyword(s):  
Electronic Structure ◽  
Catalytic Activity ◽  
Reaction Mechanism ◽  
Valence Band ◽  
Theoretical Study ◽  
Oxidation Catalysis ◽  
Propene Oxidation ◽  
Key Factor

This theoretical study elucidated the reaction mechanism of propene oxidation on Pd55 and Rh55 particles and disclosed that d valence band-top energy is a key factor in determining the catalytic activity.

Theoretical Study of N Incorporation Effect during SiC Oxidation

2013 ◽  
Vol 740-742 ◽  
pp. 455-458 ◽  
Author(s):  
Shigenori Kato ◽  
Kenta Chokawa ◽  
Katsumasa Kamaiya ◽  
Kenji Shiraishi
Keyword(s):  
First Principles ◽  
Theoretical Study ◽  
Oxidation Process ◽  
The Other ◽  
No Oxidation ◽  
First Principles Calculation ◽  
Interface Properties ◽  
Covalent Bonds ◽  
State Generation ◽  
N Incorporation

We investigated the atomistic mechanism of N incorporation during SiC oxidation by the first principles calculation. We found that N atoms play two characteristic roles in NO oxidation of SiC surface. One is that N atoms tend to form three-fold coordinated covalent bonds on a SiC(0001) surface, which assist the termination of surface dangling bonds, leading to improve the interface properties. The other is that N atoms form N-N bond like a double bond. The N2 molecule is desorbed from SiC surface, which do not disturb the oxidation process of SiC surfaces. These results indicate that N incorporation is effective to suppress defect state generation at SiO2/SiC interfaces during SiC oxidation.

Intersubband Absorptions in Doped and Undoped GaN/AlN Quantum Wells at Telecommunication Wavelengths Grown on Sapphire and 6H-SiC Substrates

2003 ◽  
Vol 798 ◽  
Author(s):  
A. Helman ◽  
M. Tchernycheva ◽  
A. Lusson ◽  
E. Warde ◽  
F. H. Julien ◽  
...  
Keyword(s):  
Quantum Wells ◽  
Theoretical Study ◽  
Hexagonal Phase ◽  
Blue Shift ◽  
Carrier Localization ◽  
Many Body ◽  
Intersubband Transitions ◽  
Sapphire Substrates ◽  
Many Body Interactions ◽  
Good Agreement

ABSTRACTIn this paper we present experimental and theoretical study of intersubband transitions at telecommunication wavelengths in GaN/AlN hexagonal-phase quantum wells grown by molecular beam epitaxy on sapphire substrates. Crossed structural and photoluminescence experiments show that strong in-plane carrier localization occurs due to thickness fluctuations at GaN/AlN interfaces. Fourier transform infrared spectroscopy and photo-induced absorption spectroscopy performed on doped and undoped samples reveal a systematic blue-shift of the e1-e2 transitions with doping due to many body interactions. A good agreement is achieved between experiments and self-consistent Schrödinger-Poisson calculations.

Surface stabilities and NO oxidation kinetics on hexagonal-phase LaCoO3 facets: a first-principles study

2014 ◽  
Vol 4 (10) ◽  
pp. 3687-3696 ◽  
Author(s):  
Xiao Liu ◽  
Zhengzheng Chen ◽  
Yanwei Wen ◽  
Rong Chen ◽  
Bin Shan
Keyword(s):  
First Principles ◽  
Oxidation Kinetics ◽  
Hexagonal Phase ◽  
No Oxidation ◽  
Surface Stability ◽  
First Principles Study

The surface stability of hexagonal-phase LaCoO3 has been studied and the LaO3-terminated surface is catalytically most active towards NO oxidation.

Chromium Single-Atom Catalyst with Graphyne Support: A Theoretical Study of NO Oxidation and Reduction

ACS Catalysis ◽  
2020 ◽  
Vol 10 (20) ◽  
pp. 11951-11961
Author(s):  
Shamraiz Hussain Talib ◽  
Sajjad Hussain ◽  
Sambath Baskaran ◽  
Zhansheng Lu ◽  
Jun Li
Keyword(s):  
Theoretical Study ◽  
No Oxidation ◽  
Single Atom

Theoretical Study of High Pressure Metallic Hydrogen

1990 ◽  
Vol 193 ◽  
Author(s):  
Troy W. Barbee ◽  
Alberto García ◽  
Marvin L. Cohen
Keyword(s):  
High Pressure ◽  
Phase Transitions ◽  
Transition Temperature ◽  
First Principles ◽  
Theoretical Study ◽  
Hexagonal Phase ◽  
Temperature Phase ◽  
Superconducting Transition ◽  
Zero Temperature ◽  
Metallic Hydrogen

ABSTRACTA study of the zero temperature phase transitions in hydrogen under megabar pressures using a first-principles total-energy method is presented. An anisotropic primitive hexagonal phase is found to be particularly stable relative to other monatomic phases for pressures between 4 and 8 megabars. Calculations of the vibrational frequencies show that this phase is unstable with respect to a distortion tripling the unit cell along the c-axis. Results for this distorted hexagonal phase will be presented, including a calculation of its superconducting transition temperature Tc.

Sign in / Sign up

Export Citation Format

Share Document