Hydrogen storage properties of Ti-doped C20 nanocage and its derivatives: A comprehensive density functional theory investigation

Parkar, Poonam; Chaudhari, Ajay

doi:10.1016/j.matchemphys.2024.129340

Materials Chemistry and Physics

2024

DOI: 10.1016/j.matchemphys.2024.129340

|View full text |Cite

Hydrogen storage properties of Ti-doped C20 nanocage and its derivatives: A comprehensive density functional theory investigation

Poonam Parkar,

Ajay Chaudhari

Help me understand this report

Search citation statements

Order By: Relevance

Paper Sections

Select...

Citation Types

Supporting

Mentioning

Contrasting

Year Published

2024

Publication Types

Select...

Article4

Relationship

Self Cite0

Independent4

Authors

Journals

Cited by 4 publications

References 55 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

DFT-based study of doped C20 nanostructures for efficient detection of the narcotic drug ecstasy

Alhowyan,

Mahdi,

Obaidullah

2024

Diamond and Related Materials

View full text Add to dashboard Cite

DFT-based study of doped C20 nanostructures for efficient detection of the narcotic drug ecstasy

Alhowyan,

Mahdi,

Obaidullah

2024

Diamond and Related Materials

View full text Add to dashboard Cite

Nickel dispersed microporous and mesoporous templated carbons for atmospheric hydrogen adsorption

Konwar,

Singh,

2024

Materials Chemistry and Physics

View full text Add to dashboard Cite

Machine learning-assisted DFT-prediction of pristine and endohedral doped (O and Se) Ge12C12 and Si12C12 nanostructures as anode materials for lithium-ion batteries

Egemonye,

Unimuke

2024

Sci Rep

View full text Add to dashboard Cite

Nanostructured materials have gained significant attention as anode material in rechargeable lithium-ion batteries due to their large surface-to-volume ratio and efficient lithium-ion intercalation. Herein, we systematically investigated the electronic and electrochemical performance of pristine and endohedral doped (O and Se) Ge12C12 and Si12C12 nanocages as a prospective negative electrode for lithium-ion batteries using high-level density functional theory at the DFT/B3LYP-GD3(BJ)/6-311 + G(d, p)/GEN/LanL2DZ level of theory. Key findings from frontier molecular orbital (FMO) and density of states (DOS) revealed that endohedral doping of the studied nanocages with O and Se tremendously enhances their electrical conductivity. Furthermore, the pristine Si12C12 nanocage brilliantly exhibited the highest Vcell (1.49 V) and theoretical capacity (668.42 mAh g− 1) among the investigated nanocages and, hence, the most suitable negative electrode material for lithium-ion batteries. Moreover, we utilized four machine learning regression algorithms, namely, Linear, Lasso, Ridge, and ElasticNet regression, to predict the Vcell of the nanocages obtained from DFT simulation, achieving R2 scores close to 1 (R2 = 0.99) and lower RMSE values (RMSE < 0.05). Among the regression algorithms, Lasso regression demonstrated the best performance in predicting the Vcell of the nanocages, owing to its L1 regularization technique.

show abstract

scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.

Contact Info

customersupport@researchsolutions.com

10624 S. Eastern Ave., Ste. A-614

Henderson, NV 89052, USA

This site is protected by reCAPTCHA and the Google Privacy Policy and Terms of Service apply.

Blog Terms and Conditions API Terms Privacy Policy Contact Cookie Preferences Do Not Sell or Share My Personal Information

Made with 💙 for researchers

Part of the Research Solutions Family.

Hydrogen storage properties of Ti-doped C20 nanocage and its derivatives: A comprehensive density functional theory investigation

Cited by 4 publications

References 55 publications

DFT-based study of doped C20 nanostructures for efficient detection of the narcotic drug ecstasy

DFT-based study of doped C20 nanostructures for efficient detection of the narcotic drug ecstasy

Nickel dispersed microporous and mesoporous templated carbons for atmospheric hydrogen adsorption

Machine learning-assisted DFT-prediction of pristine and endohedral doped (O and Se) Ge12C12 and Si12C12 nanostructures as anode materials for lithium-ion batteries

Contact Info

Product

Resources

About