Removal of Pb(II) Ion Using PAMAM Dendrimer Grafted Graphene and Graphene Oxide Surfaces: A Molecular Dynamics Study

• Type: Article in International Scientific Journal
• Date: 2017

Authors

Kommu, A (Author) Other; Velachi, V (Author) Other; Natalia N D S Cordeiro (Author) FCUP; Cordeiro, DS (Author) Other; Singh, JK (Author) Other

Journal

Title: Journal of Physical Chemistry A

Vol. 121

Pages: 9320-9329

ISSN: 1089-5639

Publisher: American Chemical Society

Indexing

ISI Web of Knowledge - 15 Citations

Scopus - 16 Citations

Other information

Authenticus ID: P-00N-C0F

DOI: 10.1021/acs.jpca.7b09766

Abstract (EN): The dendrimer polyamidoamine (PAMAM) has been widely applied in environmental applications as adsorbents for wastewater treatment. In this work, molecular dynamics simulations are conducted to understand the effect of dendrimer grafted graphene and graphene oxide on the structural and dynamical properties of the Pb2+ ion. The adsorption capacity of the metal ion is improved significantly, over 60%, using carboxyl terminal groups of a dendrimer molecule grafted on a graphene oxide surface. We examine the self-diffusion coefficient and residence time of Pb2+ ion near graphene and graphene oxide surfaces grafted with PAMAM dendrimers using terminal groups, -COO- and -OH. Further, the potential of mean force is analyzed to understand the role of different surface groups in enhancing the adsorption of the metal ion.

Language: English

Type (Professor's evaluation): Scientific

No. of pages: 10