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The removal of elemental aluminium and its ions using some heteroatom-decorated graphitic carbonitride nanosheets: a DFT study

Naghmeh Ali Kahi,Soudabeh Rezaei

Published 2024 in Molecular Simulation

ABSTRACT

ABSTRACT In this work, we have investigated the possibility of adsorption and removal of both metallic aluminium (Al (0)) and Al (III) ions from the environment by applying some heteroatom-doped graphitic carbonitrides (g-C3N4). Due to the recent reports about the toxicity of Al atom and its intervention in a wide range of diseases like Alzheimer’s and multiple sclerosis (MS), removal of this element from the environment is crucial both because of health and environmental sciences. Therefore, this work focuses on the investigation of the potentials of g-C3N4 and its derivatives for the elimination of Al ions from the environment. According to the results, the considerable difference between the values of ΔEg of g-C3N4O-Al (0) (ΔEg = −3.16534 eV) and g-C3N4O-Al (III) (ΔEg = −0.40407 eV) could lead this nanosheet to be able to recognise the Al (0) from Al (III) ion. Thus, opposite to the pristine nanosheet, the g-C3N4O segment could be a suitable sensor for the detection of elemental and ionic Al. The same results have been observed for g-C3N4S.

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