scholarly journals Optimizing minimum free-energy crossing points in solution: Linear-response free energy/spin-flip density functional theory approach

2014 ◽  
Vol 141 (16) ◽  
pp. 164118 ◽  
Author(s):  
Noriyuki Minezawa
Keyword(s):  
Density Functional Theory ◽  
Free Energy ◽  
Linear Response ◽  
Density Functional ◽  
Minimum Free Energy ◽  
Theory Approach ◽  
Functional Theory ◽  
Spin Flip

Catalytic performance of graphene quantum dot supported manganese phthalocyanine for efficient oxygen reduction: density functional theory approach

2019 ◽  
Vol 43 (1) ◽  
pp. 348-355 ◽  
Author(s):  
Nguyet N. T. Pham ◽  
Jong S. Park ◽  
Hee-Tak Kim ◽  
Hyoung-Juhn Kim ◽  
Young-A Son ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Free Energy ◽  
Quantum Dot ◽  
Oxygen Reduction ◽  
Density Functional ◽  
Catalytic Performance ◽  
Theory Approach ◽  
Functional Theory ◽  
Graphene Quantum Dot ◽  
Orr Activity

The thermodynamic free-energy diagrams predict that MnPc/GQD is more active toward ORR than the isolated MnPc, clearly highlighting the effect of the GQD matrix on ORR activity from a thermodynamic perspective.

scholarly journals Electron-phonon interaction in In-induced √7 ×√3 structures on Si(111) from first-principles

2021 ◽  
Author(s):  
I. Yu. Sklyadneva ◽  
Rolf Heid ◽  
Pedro Miguel Echenique ◽  
Evgueni Chulkov
Keyword(s):  
Density Functional Theory ◽  
Double Layer ◽  
First Principles ◽  
Linear Response ◽  
Density Functional ◽  
Single Layer ◽  
Phonon Interaction ◽  
Functional Theory ◽  
Electron Phonon Interaction ◽  
The Density Functional Theory

Electron-phonon interaction in the Si(111)-supported rectangular √(7 ) ×√3 phases of In is investigated within the density-functional theory and linear-response. For both single-layer and double-layer √(7 ) ×√3 structures, it...

scholarly journals Tuning the optoelectronic properties of hematite with rhodium doping for photoelectrochemical water splitting using density functional theory approach

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Abdur Rauf ◽  
Muhammad Adil ◽  
Shabeer Ahmad Mian ◽  
Gul Rahman ◽  
Ejaz Ahmed ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Optical Absorption ◽  
Water Splitting ◽  
Density Functional ◽  
Formation Energy ◽  
Visible Region ◽  
Photoelectrochemical Water Splitting ◽  
Theory Approach ◽  
Functional Theory

AbstractHematite (Fe2O3) is one of the best candidates for photoelectrochemical water splitting due to its abundance and suitable bandgap. However, its efficiency is mostly impeded due to the intrinsically low conductivity and poor light absorption. In this study, we targeted this intrinsic behavior to investigate the thermodynamic stability, photoconductivity and optical properties of rhodium doped hematite using density functional theory. The calculated formation energy of pristine and rhodium doped hematite was − 4.47 eV and − 5.34 eV respectively, suggesting that the doped material is thermodynamically more stable. The DFT results established that the bandgap of doped hematite narrowed down to the lower edge (1.61 eV) in the visible region which enhanced the optical absorption and photoconductivity of the material. Moreover, doped hematite has the ability to absorb a broad spectrum (250–800) nm. The enhanced optical absorption boosted the photocurrent and incident photon to current efficiency. The calculated results also showed that the incorporation of rhodium in hematite induced a redshift in optical properties.

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