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Surface-Mediated Extraction and Photoresponse Modulation of Bisphenol A Derivatives: A Computational Study

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dc.contributor.author Banerjee, Swastika
dc.contributor.author Pati, Swapan Kumar
dc.date.accessioned 2017-01-04T09:41:38Z
dc.date.available 2017-01-04T09:41:38Z
dc.date.issued 2015
dc.identifier.citation ACS Applied Materials & Interfaces en_US
dc.identifier.citation 7 en_US
dc.identifier.citation 43 en_US
dc.identifier.citation Banerjee, S.; Pati, S. K., Surface-Mediated Extraction and Photoresponse Modulation of Bisphenol A Derivatives: A Computational Study. ACS Applied Materials & Interfaces 2015, 7 (43), 23893-23901. en_US
dc.identifier.issn 1944-8244
dc.identifier.uri https://libjncir.jncasr.ac.in/xmlui/10572/2052
dc.description Restricted access en_US
dc.description.abstract 2,2'-bis(4-hydroxyphenyl) propane (BPA) and its metabolites 4-methyl-2,4-bis(p-hydroxyphenyl)pent-2-ene (M-1) and 4-methyl-2,4-bis(4-hydroxyphenyl)pent-1-ene (M-2) are common in drinking water and hard plastics and thus pose serious health hazards. These are also known as endocrine disrupting chemicals (EDCs). In this paper, we discuss the surface-mediated adsorption mechanism and subsequent changes in the electronic structure of EDCs. This is in view of their separation from environment and possible photodecomposition. Computational investigation based on density functional theory and ab initio molecular dynamics was performed on bisphenol compounds (BPA, M-1, and M-2) as guest and affinity-based separation media as substrate. Static properties (at 0 K) and conformational dynamics upon physisorption (at T = 300 K) depict the potential of 2H-MoS2 surface for reversible adsorption/desorption and selective isolation of these EDCs. In contrast, layered graphene supports very strong surface adsorption and assures complete removal of EDCs. In particular, optical response of the EDCs gets tuned upon surface adsorption. Hence, understanding the surface adsorption and modulation of the electronic structure would reveal possible means for extraction and photodegradation of a major class of environmental pollutants by specific choice of surface. en_US
dc.description.uri http://dx.doi.org/10.1021/acsami.5b07949 en_US
dc.language.iso English en_US
dc.publisher American Chemical Society en_US
dc.rights ?American Chemical Society, 2015 en_US
dc.subject Nanoscience & Nanotechnology en_US
dc.subject Materials Science en_US
dc.subject bisphenol A en_US
dc.subject separation en_US
dc.subject removal en_US
dc.subject photo decomposition en_US
dc.subject computational en_US
dc.subject DFT en_US
dc.subject AIMD en_US
dc.subject Drinking-Water Treatment en_US
dc.subject Hydrogen Evolution en_US
dc.subject Activated Carbon en_US
dc.subject Aqueous-Solution en_US
dc.subject MoS2 Nanosheets en_US
dc.subject Visible-Light en_US
dc.subject Graphene en_US
dc.subject TiO2 en_US
dc.subject Degradation en_US
dc.subject Removal en_US
dc.title Surface-Mediated Extraction and Photoresponse Modulation of Bisphenol A Derivatives: A Computational Study en_US
dc.type Article en_US


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