A DFT study of penicillamine adsorption over pure and Al-doped C60 fullerene
Sign Up to like & getrecommendations! Published in 2018 at "Adsorption"
DOI: 10.1007/s10450-018-9960-3
Abstract: This study considers the effects of penicillamine adsorption over structural and electronic properties of pure and Al-doped C60 fullerene in the gas phase using density functional theory (DFT) calculations. Our calculations demonstrate that penicillamine is… read more here.
Keywords: doped c60; fullerene; penicillamine adsorption; c60 fullerene ... See more keywords
Decoration of doped C60 fullerene with alkali metals: Prototype nanomaterial with enhanced binding energy toward hydrogen
Sign Up to like & getrecommendations! Published in 2017 at "International Journal of Hydrogen Energy"
DOI: 10.1016/j.ijhydene.2017.03.207
Abstract: Abstract The metal decorated fullerenes form a new class of important nanostructured materials with various potential applications. This work presents a comprehensive study to investigate the decoration of a series of alkali metals (Li, Na,… read more here.
Keywords: hydrogen; metal decoration; doped c60; fullerene ... See more keywords
Adsorption mechanism, structural and electronic properties: 4-Phenylpyridine & undoped or doped (B or Si) C60
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Molecular Liquids"
DOI: 10.1016/j.molliq.2017.04.128
Abstract: Abstract Interaction mechanisms of fullerene derivatives and various types of molecules have been paid increasing attention. In this research, interaction mechanism, structural and electronic properties, natural bond orbital (NBO) analyses of 4-Phenylpyridine (4-phpy) interacted undoped… read more here.
Keywords: structural electronic; doped c60; electronic properties; mechanism structural ... See more keywords
Endohedral pnicogen and triel bonds in doped C60 fullerenes
Sign Up to like & getrecommendations! Published in 2017 at "New Journal of Chemistry"
DOI: 10.1039/c7nj01477e
Abstract: Similar to C60, there are some heterofullerenes that have the right combination of size and stability to serve as the host for a large variety of atoms and molecules. In this context, the present study… read more here.
Keywords: pnicogen triel; doped c60; c60 fullerenes; c60 ... See more keywords
Electrochemical reduction of NO catalyzed by boron-doped C60 fullerene: a first-principles study
Sign Up to like & getrecommendations! Published in 2022 at "RSC Advances"
DOI: 10.1039/d1ra07403b
Abstract: The electrochemical reduction of nitrogen monoxide (NO) is one of the most promising approaches for converting this harmful gas into useful chemicals. Using density functional theory calculations, the work examines the potential of a single… read more here.
Keywords: c60 fullerene; catalyzed boron; doped c60; electrochemical reduction ... See more keywords