Density Functional Theory Study of Arsenate Adsorption onto Alumina Surfaces

Density Functional Theory Study of Arsenate Adsorption onto Alumina Surfaces

Atomistic modeling of mineral–water interfaces offers a way of confirming (or refuting) experimental information about structure and reactivity. Molecular-level understanding, such as orbital-based descriptions of bonding, can be developed from charge density and electronic structure analysis. First...

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Bibliographic Details
Main Authors: Katie W. Corum, Ali Abbaspour Tamijani, Sara E. Mason
Format: Article
Language:English
Published: MDPI AG 2018-03-01
Series:Minerals
Subjects:
adsorption
arsenate contamination
computer simulations
DFT
mineral–solution interfaces
Online Access:http://www.mdpi.com/2075-163X/8/3/91

Internet

http://www.mdpi.com/2075-163X/8/3/91

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