Boosting activation of oxygen molecules on C60 fullerene by boron doping.
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Summary
The activation of oxygen molecules on boron-doped C60 fullerene (C59 B) and the subsequent water formation reaction are systematically investigated by using hybrid density functional calculations and indicate that C59 B shows a favorable ability to activate oxygen molecules both kinetically and thermodynamically.
- Type
- article
- Published
- 2015-02-02
- Cited by
- 25
- References
- 45
- OpenAlex
- https://openalex.org/W25399745
- Semantic Scholar
- https://api.semanticscholar.org/CorpusID:39146621
Keywords
Art, Humanities
References
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Cited by
- C54Si6 heterofullerene as a potential gas sensor for CO, NO, and HCN detection
- Doped fullerene as a metal-free electrocatalyst for oxygen reduction reaction: A first-principles study
- CO catalytic oxidation over C59X heterofullerenes (X = B, Si, P, S): A DFT study
- Highly ordered iron oxide-mesoporous fullerene nanocomposites for oxygen reduction reaction and supercapacitor applications
- B-, N-doped and BN codoped C60 heterofullerenes for environmental monitoring of NO and NO2: a DFT study
- CO oxidization catalyzed by B, N, and their co-doped fullerenes: a first-principles investigation
- Local Aromaticity: An Important Indicator of the Surface Active Sites of Heterocyclic Nanostructures
- Single Si‐doped fullerene as a catalyst in the oxygen reduction reaction: A quantum chemical insight
- A first-principles evaluation on the interaction of 1,3,4-oxadiazole with pristine and B-, Al-, Ga-doped C60 fullerenes
- Synergic effects between boron and nitrogen atoms in BN-codoped C59−nBNn fullerenes (n = 1–3) for metal-free reduction of greenhouse N2O gas
- Sc-functionalized porphyrin-like porous fullerene for CO2 storage and separation: A first-principles evaluation.
- Tuning the Gas Sensing Properties of C20 towards H2S and O3 by Doping and External Electric Field
- Electrochemical reduction of NO catalyzed by boron-doped C60 fullerene: a first-principles study
- Y decorated all-boron B38 nanocluster for reversible molecular hydrogen storage: A first-principles investigation
- Heteroatom-doped fullerene C70 as non-metal electrocatalysts for oxygen reduction and oxygen evolution from computational study
- N- and B-Doped Fullerene as Peroxidase- and Catalase-Like Metal-Free Nanozymes with Ph-Switchable Catalytic Activity: A First-Principles Approach
- Enhanced Adsorption of Fluoroquinolone Antibiotic on the Surface of the Mg-, Ca-, Fe- and Zn-doped C60 Fullerenes: DFT and TD-DFT Approach
- Fullerene-Derived Carbon Nanotubes and Their Electrocatalytic Properties in Oxygen Reduction and Zn-Air Batteries.
- Fullerenes and Derivatives as Electrocatalysts: Promises and Challenges
- Advances in ORR, OER, and HER of Fullerenes and Derivatives: From DFT Calculations to Experimental Identification
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