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Removal of oxoanions of M VI (M VI =Cr, Mo, W) metals by carbon nanostructures: Insights into mechanisms from DFT calculations
Author(s) -
Hizhnyi Yuriy,
Nedilko Sergii,
Borysiuk Viktor,
Shyichuk Andrii
Publication year - 2018
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.25715
Subject(s) - adsorption , density functional theory , chemistry , surface modification , molecule , carbon nanotube , graphene , inorganic chemistry , carbon fibers , nanostructure , ammonia , nanotechnology , computational chemistry , materials science , organic chemistry , composite number , composite material
Carbon nanostructured materials have been recognized as perspective adsorbents for removal of toxic anions of hexavalent metals M(VI) from surrounding media. The article reveals the peculiarities of such removal mechanisms at a single‐molecule level. Adsorption of M VI O 4 2− (M VI = Cr, Mo, W), Cr 2 O 7 2− , and HCrO 4 − anions on the surface of pristine, B(N)‐doped, and functionalized by functional groups (COOH, COO − , OH, and NH 3 + ) carbon nanotubes (CNT) and graphene is studied in the density functional theory electronic structure calculations carried out in vacuo and in aqua using polarizable continuum model. It is found that neither pristine, nor B or N‐doped CNTs can be efficient adsorbents of the anions in water. Functionalization of the CNT‐based materials with oxygen‐ or ammonia‐containing surface groups will allow creation of efficient adsorbents of Cr(VI) toxic anions at low pH levels of water solution. Whereas at high pH (> 6), only functionalization by ammonia‐containing groups is feasible for this task.