Theoretical investigation on the performance of simple and doped graphenes for the surface adsorption of various ions and water desalination
Sign Up to like & getrecommendations! Published in 2017 at "Structural Chemistry"
DOI: 10.1007/s11224-017-0936-9
Abstract: In this work, the abilities of simple and heteroatom-doped graphenes for the adsorption of several ions (sodium, calcium, magnesium, chloride, carbonate, sulfate, and nitrate) were studied using theoretical methods. The results of this work could… read more here.
Keywords: adsorption; water; doped graphenes; ions water ... See more keywords
Theoretical investigation of the defect position effect on the NLO properties of N and B doped graphenes
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Photochemistry and Photobiology A: Chemistry"
DOI: 10.1016/j.jphotochem.2018.08.014
Abstract: Abstract In this research, the electronic properties and optical functionality of a graphene diradical system (C54H16) and its different N and B doped relatives have been investigated. Also, the effect of defect position on the… read more here.
Keywords: position; investigation defect; effect; doped graphenes ... See more keywords
Density functional theory study on adsorption of L-cysteine by Y, Zr, Nb, Mo-doped graphenes.
Sign Up to like & getrecommendations! Published in 2020 at "Nanotechnology"
DOI: 10.1088/1361-6528/ab9329
Abstract: The adsorption properties of l-cysteine (L-cys) on [Kr] 4d1-4 (Y-Mo) doped graphenes with single and double vacancies are studied by using density functional theory calculations with dispersion correction. The results showed that Y, Zr, Nb… read more here.
Keywords: doped graphenes; adsorption; density functional; functional theory ... See more keywords