Mechanism of selective and complete oxidation in La2O3-catalyzed oxidative coupling of methane

2020 ◽  
Vol 10 (8) ◽  
pp. 2602-2614 ◽  
Author(s):  
Shibin Wang ◽  
Shenggang Li ◽  
David A. Dixon
Keyword(s):  
Density Functional Theory ◽  
Oxidative Coupling ◽  
Density Functional ◽  
Catalytic Mechanism ◽  
Reaction Network ◽  
Density Functional Theory Calculations ◽  
Oxidative Coupling Of Methane ◽  
Complete Oxidation ◽  
Functional Theory

The catalytic mechanism and reaction network of oxidative coupling of methane over La2O3 are thoroughly investigated by density functional theory calculations.

First principles studies of CO2 and O2 chemisorption on La2O3 surfaces

2017 ◽  
Vol 19 (39) ◽  
pp. 26799-26811 ◽  
Author(s):  
Shibin Wang ◽  
Linna Cong ◽  
Chengcheng Zhao ◽  
Yiting Li ◽  
Yaoqi Pang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Oxidative Coupling ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Oxidative Coupling Of Methane ◽  
Surface Structures ◽  
Functional Theory

Periodic density functional theory calculations were performed to study the surface structures and stabilities of the La2O3 catalyst in CO2 and O2 environments, relevant to the conditions of the oxidative coupling of methane (OCM) reaction.

scholarly journals Copper-catalyzed aerobic oxidative coupling: From ketone and diamine to pyrazine

2015 ◽  
Vol 1 (9) ◽  
pp. e1500656 ◽  
Author(s):  
Kun Wu ◽  
Zhiliang Huang ◽  
Xiaotian Qi ◽  
Yingzi Li ◽  
Guanghui Zhang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Oxidative Coupling ◽  
Density Functional ◽  
Coupling Reaction ◽  
Density Functional Theory Calculations ◽  
Radical Species ◽  
Functional Theory ◽  
X Ray ◽  
Oxidative Coupling Reaction ◽  
X Ray Absorption

Copper-catalyzed aerobic oxidative C–H/N–H coupling between simple ketones and diamines was developed toward the synthesis of a variety of pyrazines. Various substituted ketones were compatible for this transformation. Preliminary mechanistic investigations indicated that radical species were involved. X-ray absorption fine structure experiments elucidated that the Cu(II) species 5 coordinated by two N atoms at a distance of 2.04 Å and two O atoms at a shorter distance of 1.98 Å was a reactive one for this aerobic oxidative coupling reaction. Density functional theory calculations suggested that the intramolecular coupling of cationic radicals was favorable in this transformation.

Interface engineering of Ru–Co3O4 nanocomposites for enhancing CO oxidation

2018 ◽  
Vol 6 (23) ◽  
pp. 11037-11043 ◽  
Author(s):  
Changlai Wang ◽  
Shuai Liu ◽  
Dongdong Wang ◽  
Qianwang Chen
Keyword(s):  
Density Functional Theory ◽  
Co Oxidation ◽  
Density Functional ◽  
Catalytic Mechanism ◽  
Density Functional Theory Calculations ◽  
Interface Engineering ◽  
Oxidation Of Co ◽  
Functional Theory

We combine experiment and density functional theory calculations to reveal the catalytic mechanism for the oxidation of CO by constructing a Ru–Co3O4 interface.

Evaluation procedure of photocatalysts for VOCs degradation from the view of density functional theory calculations: g-C3N4 dots/graphene as an example

2020 ◽  
Vol 8 (39) ◽  
pp. 20363-20372 ◽  
Author(s):  
Binghua Jing ◽  
Zhimin Ao ◽  
Weina Zhao ◽  
Ying Xu ◽  
Zhongfang Chen ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Catalytic Mechanism ◽  
Density Functional Theory Calculations ◽  
Evaluation Procedure ◽  
Functional Theory

Various techniques have been utilized in experiments to evaluate the performance of photocatalysts and to understand the corresponding catalytic mechanism.

Is a Non-Transition Element Nitride Ferromagnet Ever Achievable? Indication of the N-N Pairing Instability

2006 ◽  
Vol 71 (11-12) ◽  
pp. 1525-1531 ◽  
Author(s):  
Wojciech Grochala
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Transition Element ◽  
Density Functional Theory Calculations ◽  
Functional Theory

The enthalpy of four polymorphs of CaN has been scrutinized at 0 and 100 GPa using density functional theory calculations. It is shown that structures of diamagnetic calcium diazenide (Ca2N2) are preferred over the cubic ferromagnetic polymorph (CaN) postulated before, both at 0 and 100 GPa.

scholarly journals Tensor-structured algorithm for reduced-order scaling large-scale Kohn–Sham density functional theory calculations

2021 ◽  
Vol 7 (1) ◽  
Author(s):  
Chih-Chuen Lin ◽  
Phani Motamarri ◽  
Vikram Gavini
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Large Scale ◽  
Density Functional Theory Calculations ◽  
System Size ◽  
Real Space ◽  
Functional Theory ◽  
Reduced Order ◽  
Separable Approximation ◽  
Tensor Basis

AbstractWe present a tensor-structured algorithm for efficient large-scale density functional theory (DFT) calculations by constructing a Tucker tensor basis that is adapted to the Kohn–Sham Hamiltonian and localized in real-space. The proposed approach uses an additive separable approximation to the Kohn–Sham Hamiltonian and an L1 localization technique to generate the 1-D localized functions that constitute the Tucker tensor basis. Numerical results show that the resulting Tucker tensor basis exhibits exponential convergence in the ground-state energy with increasing Tucker rank. Further, the proposed tensor-structured algorithm demonstrated sub-quadratic scaling with system-size for both systems with and without a gap, and involving many thousands of atoms. This reduced-order scaling has also resulted in the proposed approach outperforming plane-wave DFT implementation for systems beyond 2000 electrons.

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