Binuclear O2 activation and hydrogen transfer mechanism for aerobic oxidation of alcohols

2020 ◽  
Vol 10 (7) ◽  
pp. 2183-2192
Author(s):  
Zhiyun Hu ◽  
Hongyu Ge ◽  
Xinzheng Yang
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Hydrogen Transfer ◽  
Aerobic Oxidation ◽  
Density Functional Theory Calculations ◽  
Transfer Mechanism ◽  
Functional Theory ◽  
O2 Activation ◽  
Oxidation Of Alcohols

Density functional theory calculations reveal a binuclear O2 activation and hydrogen transfer mechanism with spin-crossovers for aerobic oxidation of alcohols.

Tunnelling Assisted Hydrogen Elimination Mechanisms of FeCl3/TEMPO

2021 ◽  
Author(s):  
Shi-Jun Li ◽  
Wei Fang ◽  
Jeremy O Richardson ◽  
De-Cai Fang
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Aerobic Oxidation ◽  
Functional Theory ◽  
Hydrogen Elimination ◽  
Oxidation Of Alcohols ◽  
Underlying Mechanisms

Metal-TEMPO hybrids are a family of novel and promising catalysts for aerobic oxidation of alcohols, yet the underlying mechanisms have not been understood theoretically. Using density functional theory, we probe...

O2 activation at the Au/MgO(001) interface boundary facilitates CO oxidation

2016 ◽  
Vol 18 (7) ◽  
pp. 5486-5490 ◽  
Author(s):  
Zhiyao Duan ◽  
Graeme Henkelman
Keyword(s):  
Density Functional Theory ◽  
Dipole Moment ◽  
Co Oxidation ◽  
Work Function ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Interface Boundary ◽  
Functional Theory ◽  
O2 Activation

Density functional theory calculations reveal that the work function of Au supported on MgO(001) is substantially reduced because of an interfacial dipole moment formed at the Au/MgO interface.

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
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