scholarly journals Understanding oxidative dehydrogenation of ethane on Co3O4 nanorods from density functional theory

2016 ◽  
Vol 6 (18) ◽  
pp. 6861-6869 ◽  
Author(s):  
Victor Fung ◽  
Franklin (Feng) Tao ◽  
De-en Jiang
Keyword(s):  
Density Functional Theory ◽  
Oxidative Dehydrogenation ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Rate Determining Step ◽  
Oxidative Dehydrogenation Of Ethane ◽  
Co3o4 Nanorods

Density functional theory calculations reveal the complete pathways of oxidative dehydrogenation of ethane to form ethene on the Co3O4(111) surface and the rate-determining step.

PARTICULAR MECHANISMS ON INSERTION OF ETHYLENE INTO Zr–H BOND OF Cp2ZrH2: A DFT STUDY

2008 ◽  
Vol 07 (05) ◽  
pp. 933-941
Author(s):  
XIAOJIAN KONG ◽  
SIWEI BI ◽  
XIAORAN ZHAO ◽  
QINGMING XIE ◽  
YANYUN ZHAO
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
The Other ◽  
Dft Study ◽  
Mechanistic Study ◽  
Functional Theory ◽  
Rate Determining Step

The mechanistic study on the insertion of ethylene into the Zr – H bond of Cp2 ZrH 2 to give Cp 2 Zr ( H )( CH 2 CH 3) is performed with the aid of density functional theory calculations. Two possible insertion pathways are proposed. One is the side-insertion and the other is the central-insertion. The rate-determining step is the ethylene insertion in the former path and formation of the adduct in the latter path. Our results of calculations predicted that the central-insertion path is preferred kinetically over the side-insertion path. Two types of Zr ⋯ H – C agostic interactions having different stabilities are described.

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.

scholarly journals Polymorphs of Rb3ScF6: X-ray and Neutron Diffraction, Solid-State NMR, and Density Functional Theory Calculations Study

2021 ◽  
Vol 60 (8) ◽  
pp. 6016-6026
Author(s):  
Aydar Rakhmatullin ◽  
Maxim S. Molokeev ◽  
Graham King ◽  
Ilya B. Polovov ◽  
Konstantin V. Maksimtsev ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Solid State ◽  
Neutron Diffraction ◽  
Solid State Nmr ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
X Ray

Graphene adlayer growth between nonepitaxial graphene and Ni(111) substrate: a promising theoretical scheme

2020 ◽  
Author(s):  
Lijuan Meng ◽  
Jinlian Lu ◽  
Yujie Bai ◽  
Lili Liu ◽  
Tang Jingyi ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Chemical Vapor Deposition ◽  
Molecular Dynamics Simulations ◽  
Vapor Deposition ◽  
Density Functional ◽  
Chemical Vapor ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Dynamics Simulations

Understanding the fundamentals of chemical vapor deposition bilayer graphene growth is crucial for its synthesis. By employing density functional theory calculations and classical molecular dynamics simulations, we have investigated the...

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