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

• Tipo: Artigo em Revista Científica Internacional
• Data: 2017

Autores

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

Revista

Título: Journal of Physical Chemistry A

Vol. 121

Páginas: 9320-9329

ISSN: 1089-5639

Editora: American Chemical Society

Indexação

ISI Web of Knowledge - 2 Citações

Outras Informações

ID Authenticus: 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.

Idioma: Inglês

Tipo (Avaliação Docente): Científica

Nº de páginas: 10