The Role of Hydrogen Bonding and Proton Transfer in the Formation of Uracil Networks on the Gold (100) Surface: A Density Functional Theory Approach

2013 ◽  
Vol 117 (8) ◽  
pp. 3949-3957 ◽  
Author(s):  
Simona Irrera ◽  
Alberto Roldan ◽  
Gustavo Portalone ◽  
Nora H. De Leeuw
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Bonding ◽  
Proton Transfer ◽  
Density Functional ◽  
Theory Approach ◽  
Functional Theory

A comprehensive density functional theory study of the key role of fluorination and dual hydrogen bonding in the activation of the epoxide/CO2 coupling by fluorinated alcohols

RSC Advances ◽  
2016 ◽  
Vol 6 (43) ◽  
pp. 36327-36335 ◽  
Author(s):  
M. Alves ◽  
R. Mereau ◽  
B. Grignard ◽  
C. Detrembleur ◽  
C. Jerome ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Bonding ◽  
Catalytic Activity ◽  
Density Functional ◽  
Ammonium Bromide ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Fluorinated Alcohols ◽  
Fluorinated Alcohol

DFT calculations allow understanding the key role of fluorination and dual hydrogen bonding responsible for the remarkable catalytic activity of the fluorinated alcohol/ammonium bromide bicomponent organocatalysts for the epoxide/CO2 coupling.

Mechanism and origins of gold-catalyzed domino cyclization to spiroindolines: the role of periplanar cooperation and hydrogen bonding interactions

2020 ◽  
Vol 7 (13) ◽  
pp. 1663-1670 ◽  
Author(s):  
Yunhe Li ◽  
Xiang Zhao
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Bonding ◽  
Density Functional ◽  
Functional Theory ◽  
Detailed Mechanism ◽  
Hydrogen Bonding Interactions

The detailed mechanism and origins of gold-catalyzed domino cyclization to indoloazocines are systematically studied by density functional theory.

γ-Valerolactone-Introduced Controlled-Isomerization of Glucose for Lactic Acid Production over Sn-Beta Catalyst

2021 ◽  
Author(s):  
Xinpeng Zhao ◽  
Zhimin Zhou ◽  
hu luo ◽  
Yanfei Zhang ◽  
Wang Liu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Lactic Acid ◽  
Dft Calculations ◽  
Acid Production ◽  
Density Functional ◽  
Lactic Acid Production ◽  
Hydrothermal Conversion ◽  
Functional Theory ◽  
Environment Friendly

Combined experiments and density functional theory (DFT) calculations provided insights into the role of the environment-friendly γ-valerolactone (GVL) as a solvent in the hydrothermal conversion of glucose into lactic acid...

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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