Effect of N-Containing Functional Groups on CO2 Adsorption of Carbonaceous Materials: A Density Functional Theory Approach

2016 ◽  
Vol 120 (15) ◽  
pp. 8087-8095 ◽  
Author(s):  
Geunsik Lim ◽  
Ki Bong Lee ◽  
Hyung Chul Ham
Keyword(s):  
Density Functional Theory ◽  
Functional Groups ◽  
Density Functional ◽  
Co2 Adsorption ◽  
Theory Approach ◽  
Carbonaceous Materials ◽  
Functional Theory

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 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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