Journal article
Understanding the adsorptive interactions of arsenate–iron nanoparticles with curved fullerene-like sheets in activated carbon using a quantum mechanics/molecular mechanics computational approach
Physical Chemistry Chemical Physics, Vol.19(22), pp.14262-14268
2017
Abstract
The prevalence of global arsenic groundwater contamination has driven widespread research on developing effective treatment systems including adsorption using various sorbents. The uptake of arsenic-based contaminants onto established sorbents such as activated carbon (AC) can be effectively enhanced via immobilization/impregnation of iron-based elements on the porous AC surface. Recent suggestions that AC pores structurally consist of an eclectic mix of curved fullerene-like sheets may affect the arsenic adsorption dynamics within the AC pores and is further complicated by the presence of nano-sized ironbased elements. We have therefore, attempted to shed light on the adsorptive interactions of arsenateiron nanoparticles with curved fullerene-like sheets by using hybridized quantum mechanics/molecular mechanics (QMMM) calculations and microscopy characterization. It is found that, subsequent to optimization, chemisorption between HAsO4 2_ and the AC carbon sheet (endothermic process) is virtually non-existent – this observation is supported by experimental results. Conversely, the incorporation of iron nanoparticles (FeNPs) into the AC carbon sheet greatly facilitates chemisorption of HAsO4 2_. Our calculation implies that iron carbide is formed at the junction between the iron and the AC interface and this tightly chemosorbed layer prevents detachment of the FeNPs on the AC surface. Other aspects including electronic structure/ properties, carbon arrangement defects and rate of adsorptive interaction, which are determined using the Climbing-Image NEB method, are also discussed.
Details
- Title
- Understanding the adsorptive interactions of arsenate–iron nanoparticles with curved fullerene-like sheets in activated carbon using a quantum mechanics/molecular mechanics computational approach
- Authors/Creators
- N.N. Ha (Author/Creator) - Hanoi National University of EducationL.M. Cam (Author/Creator) - Hanoi National University of EducationN.T.T. Ha (Author/Creator)B-M Goh (Author/Creator) - Newcastle UniversityM. Saunders (Author/Creator) - The University of Western AustraliaZ-T Jiang (Author/Creator) - Murdoch UniversityM. Altarawneh (Author/Creator) - Murdoch UniversityB.Z. Dlugogorski (Author/Creator) - Murdoch UniversityM. El-Harbawi (Author/Creator) - King Saud UniversityC-Y Yin (Author/Creator) - Teesside University
- Publication Details
- Physical Chemistry Chemical Physics, Vol.19(22), pp.14262-14268
- Publisher
- Royal Society of Chemistry
- Identifiers
- 991005540507107891
- Copyright
- © the Owner Societies 2017
- Murdoch Affiliation
- School of Engineering and Information Technology
- Language
- English
- Resource Type
- Journal article
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Source: InCites
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- Collaboration types
- Domestic collaboration
- International collaboration
- Citation topics
- 3 Agriculture, Environment & Ecology
- 3.91 Contamination & Phytoremediation
- 3.91.660 Arsenic Biogeochemistry
- Web Of Science research areas
- Chemistry, Physical
- Physics, Atomic, Molecular & Chemical
- ESI research areas
- Chemistry