Li adsorption on a Fullerene–Single wall carbon nanotube hybrid system: Density functional theory approach

2014 ◽  
Vol 14 (12) ◽  
pp. 1748-1754 ◽  
Author(s):  
Wonsang Koh ◽  
Ji Ii Choi ◽  
Euigyung Jeong ◽  
Seung Geol Lee ◽  
Seung Soon Jang
Keyword(s):  
Density Functional Theory ◽  
Carbon Nanotube ◽  
Hybrid System ◽  
Density Functional ◽  
Theory Approach ◽  
Functional Theory ◽  
Single Wall Carbon Nanotube ◽  
Single Wall Carbon ◽  
Li Adsorption

Li adsorption on a graphene–fullerene nanobud system: density functional theory approach

RSC Advances ◽  
2015 ◽  
Vol 5 (41) ◽  
pp. 32819-32825 ◽  
Author(s):  
Wonsang Koh ◽  
Ji Hye Lee ◽  
Seung Geol Lee ◽  
Ji Il Choi ◽  
Seung Soon Jang
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Adsorption Mechanism ◽  
Theory Approach ◽  
Functional Theory ◽  
Li Adsorption

The adsorption mechanism of Li onto the graphene–C60 nanobud structure.

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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