Nickel Superoxide Dismutase Reaction Mechanism Studied by Hybrid Density Functional Methods

2006 ◽  
Vol 128 (23) ◽  
pp. 7466-7475 ◽  
Author(s):  
Vladimir Pelmenschikov ◽  
Per E. M. Siegbahn
Keyword(s):  
Superoxide Dismutase ◽  
Reaction Mechanism ◽  
Density Functional ◽  
Density Functional Methods ◽  
Functional Methods ◽  
Nickel Superoxide Dismutase ◽  
Hybrid Density Functional

scholarly journals Mechanism of CO2 conversion to methanol over Cu(110) and Cu(100) surfaces

2020 ◽  
Vol 49 (25) ◽  
pp. 8478-8497 ◽  
Author(s):  
Michael D. Higham ◽  
Matthew G. Quesne ◽  
C. Richard A. Catlow
Keyword(s):  
Reaction Mechanism ◽  
Density Functional ◽  
Co2 Conversion ◽  
Density Functional Methods ◽  
Functional Methods

Density functional methods are applied to explore the reaction mechanism for CO2 hydrogenation to methanol over low-index Cu surfaces, namely Cu(110) and Cu(100).

CHARGE AND SPIN ORDERING IN Na0.5CoO2 FROM THE HYBRID DENSITY FUNCTIONAL STUDY

2006 ◽  
Vol 05 (spec01) ◽  
pp. 515-522
Author(s):  
ZHAOYING CHEN ◽  
HONGJUN XIANG ◽  
ZHENYU LI ◽  
JINLONG YANG
Keyword(s):  
Magnetic Properties ◽  
Ground State ◽  
Electronic Structures ◽  
Density Functional ◽  
Functional Study ◽  
Density Functional Methods ◽  
Spin Ordering ◽  
Functional Methods ◽  
A Charge ◽  
Hybrid Density Functional

The electronic and magnetic properties of Na 0.5 CoO 2 are studied within the hybrid density functional methods. A charge-ordered antiferromagnetic insulating state is unambiguously identified as the ground state of Na 0.5 CoO 2. The electronic structures of the ground state are very similar to our previous GGA + U (U = 4 eV ) results, except for the large band gap discrepancy. Our results suggest that the hybrid density functional methods capture the main physics of the strong correlation in Na x CoO 2 system.

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