Exploring the enhanced performance of Sb 2 S 3 /doped‐carbon composites as potential anode materials for sodium‐ion batteries: A density functional theory approach

2021 ◽  
Author(s):  
Abdel Ghafour El Hachimi ◽  
Alfredo Guillén‐López ◽  
Oscar A. Jaramillo‐Quintero ◽  
Marina E. Rincón ◽  
Perla Yazmín Sevilla‐Camacho ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Anode Materials ◽  
Density Functional ◽  
Sodium Ion ◽  
Carbon Composites ◽  
Sodium Ion Batteries ◽  
Theory Approach ◽  
Functional Theory

scholarly journals MC2 (M = Y, Zr, Nb, and Mo) Monolayers Containing C2 Dimers: Prediction of Anode Materials for High-performance Sodium Ion Batteries

2021 ◽  
Author(s):  
Zhanzhe Xu ◽  
Xiaodong Lv ◽  
Wenyue Gu ◽  
Fengyu Li
Keyword(s):  
Density Functional Theory ◽  
Energy Storage ◽  
Anode Materials ◽  
High Performance ◽  
Density Functional ◽  
Sodium Ion ◽  
Sodium Ion Batteries ◽  
Energy Storage Devices ◽  
Functional Theory ◽  
Storage Devices

Seeking novel anode materials with high performance for sodium ion batteries (SIBs) is an attractive theme in developing energy storage devices. In this work, by means of density functional theory...

scholarly journals Theoretical study of electrode materials for sodium ion batteries based on Graphether/Graphene heterostructure

2021 ◽  
Vol 233 ◽  
pp. 01084
Author(s):  
Lei Li ◽  
Chun-Sheng Liu
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Electrode Materials ◽  
Theoretical Study ◽  
Sodium Ion ◽  
Sodium Ion Batteries ◽  
Functional Theory ◽  
Sodium Batteries ◽  
Calculation Results ◽  
Vdw Heterostructure

The graphether/graphene vdW heterostructure has been systematically studied as an electrode material for sodium batteries based on density functional theory. We predict that the graphether/graphene heterostructure exhibits low diffusion barrier and large capacity. All these calculation results suggest that the graphether/graphene heterostructure can be used as a future commercial anode material for sodium ion batteries.

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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