Density functional theory approach to CO2 adsorption on a spinel mineral: determination of binding coordination

RSC Advances ◽  
2016 ◽  
Vol 6 (34) ◽  
pp. 28607-28611 ◽  
Author(s):  
Hye Sook Moon ◽  
Soonchul Kwon ◽  
Sung Hyun Kwon ◽  
Min Cho ◽  
Jeong Gil Seo ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Co2 Adsorption ◽  
Theory Approach ◽  
Functional Theory ◽  
P Adsorption ◽  
Adsorption Mechanisms

Adsorption mechanisms of CO2 on MgAl2O4 (100) surface.

scholarly journals Determination of the Effect of Chalcogen Replacement on the Interaction Site and Transition State of the Substituted Analogues of Formaldehyde with Aldehyde Oxidase: A Density Functional Theory Approach

2019 ◽  
pp. 25-42
Author(s):  
Tadege Belay
Keyword(s):  
Density Functional Theory ◽  
Transition State ◽  
Active Site ◽  
Density Functional ◽  
Aldehyde Oxidase ◽  
Theory Approach ◽  
Functional Formalism ◽  
Functional Theory ◽  
Reported Data

Aldehyde oxidase (AO) enzyme is known to oxidize aldehydes. One of the aldehydes, formaldehyde, is known to inhibit xanthine oxidase as it turns over. However, there is no reported data whether it behaves the same when it reacts with aldehyde oxidase. Similarly, the effect of chalcogen replacement on nucleophilic reaction and charge density distribution on the substituted analogs of formaldehyde and their behavior during catalysis has never been studied. Therefore, the research is intended to probe the most tractable substrate that interacts to the reductive half-reaction active site of AO. Therefore, a density functional theory of the B3LYP correlation functional formalism (DFT-B3LYP) methods was used to generate several parameters from the electronic structure calculations. Accordingly, the higher percentage (%) contribution to HOMO and energy barrier (kcal/mol) (0.099, -7.185040E+04) makes formaldehyde as the favored substrate for aldehyde oxidase, compared to thioformaldehyde (-0.245, -2.745113E+05) and selenoformaldehyde (-0.175, -1.529992E+06), respectively. In addition, the transition state structures for the active site bound to formaldehyde (ACT-FA), thioformaldehyde (ACT-THIO FA), and selenoformaldehyde (ACT-SELENO FA), respectively, were confirmed by one imaginary negative frequency (S-1) (-328.44, -430.266, and -624.854).

Adsorption mechanisms of lithium oxides (LixO2) on a graphene-based electrode: A density functional theory approach

2015 ◽  
Vol 351 ◽  
pp. 193-202 ◽  
Author(s):  
Ji Hye Lee ◽  
Sung Gu Kang ◽  
Hye Sook Moon ◽  
Hyun Park ◽  
Il Tae Kim ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Theory Approach ◽  
Functional Theory ◽  
Adsorption Mechanisms ◽  
Lithium Oxides

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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