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Title: Metal-Anion Pairing at Oxide/Water Interfaces: Theoretical and Experimental Investigations from the Nanoscale to the Macroscale

Abstract

We combine the use of several techniques including bulk adsorption experiments, X-ray absorption, infrared, total internal reflection Raman, and vibrational sum frequencygeneration (XAS, IR, TIR-Raman, VSFG) spectroscopies, and molecular modeling to investigate ion adsorption at mineral surfaces. XAS and TIR-Raman provides data on how the metal binds to the surface (e.g., monodentate, bidentate), IR provides data on bulk anion adsorption at mineral surfaces from aqueous solutions, and VSFG provides surface specific data on anion adsorption at the mineral surface as well as impact of adsorbed metal-anion pairs on water structure at the mineral surface. Molecular modeling is used to guide spectroscopic data interpretation by providing information on water structure around ions in solution and the structure of metal-anion complexes in aqueous solutions. In addition, molecular modeling is used to provide insight into water structure at mineral surfaces, the surface sites involved in ion adsorption, and the distribution of ion pairs between aqueous solution and the mineral surface. Our studies have focused on systems involving alkaline earth metal (Mg2+, Ca2+, Sr2+, Ba2+) and heavy metal (Co2+, Cd2+) cations. The anions we have selected for studyinclude Cl-, NO3-, ClO4-, SO42-, SeO32-, and SeO42-. Ion adsorption and the potential formation ofternary complexes onmore » silica (quartz, amorphous silica), alumina (corundum and gibbsite), and ferric iron oxides (goethite and hematite) are under investigation.« less

Authors:
 [1]
  1. The Ohio State Univ., Columbus, OH (United States)
Publication Date:
Research Org.:
The Ohio State Univ., Columbus, OH (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Contributing Org.:
1960
OSTI Identifier:
1346561
Report Number(s):
DOE-OSU-15495
DOE Contract Number:  
FG02-04ER15495
Resource Type:
Technical Report
Country of Publication:
United States
Language:
English
Subject:
58 GEOSCIENCES; Metal-Anion Pairing at Oxide/Water Interfaces; spectroscopy; Raman; molecular modeling; ion adsorption at mineral surfaces; bulk adsorption experiments; X-ray absorption

Citation Formats

Allen, Heather. Metal-Anion Pairing at Oxide/Water Interfaces: Theoretical and Experimental Investigations from the Nanoscale to the Macroscale. United States: N. p., 2016. Web. doi:10.2172/1346561.
Allen, Heather. Metal-Anion Pairing at Oxide/Water Interfaces: Theoretical and Experimental Investigations from the Nanoscale to the Macroscale. United States. https://doi.org/10.2172/1346561
Allen, Heather. 2016. "Metal-Anion Pairing at Oxide/Water Interfaces: Theoretical and Experimental Investigations from the Nanoscale to the Macroscale". United States. https://doi.org/10.2172/1346561. https://www.osti.gov/servlets/purl/1346561.
@article{osti_1346561,
title = {Metal-Anion Pairing at Oxide/Water Interfaces: Theoretical and Experimental Investigations from the Nanoscale to the Macroscale},
author = {Allen, Heather},
abstractNote = {We combine the use of several techniques including bulk adsorption experiments, X-ray absorption, infrared, total internal reflection Raman, and vibrational sum frequencygeneration (XAS, IR, TIR-Raman, VSFG) spectroscopies, and molecular modeling to investigate ion adsorption at mineral surfaces. XAS and TIR-Raman provides data on how the metal binds to the surface (e.g., monodentate, bidentate), IR provides data on bulk anion adsorption at mineral surfaces from aqueous solutions, and VSFG provides surface specific data on anion adsorption at the mineral surface as well as impact of adsorbed metal-anion pairs on water structure at the mineral surface. Molecular modeling is used to guide spectroscopic data interpretation by providing information on water structure around ions in solution and the structure of metal-anion complexes in aqueous solutions. In addition, molecular modeling is used to provide insight into water structure at mineral surfaces, the surface sites involved in ion adsorption, and the distribution of ion pairs between aqueous solution and the mineral surface. Our studies have focused on systems involving alkaline earth metal (Mg2+, Ca2+, Sr2+, Ba2+) and heavy metal (Co2+, Cd2+) cations. The anions we have selected for studyinclude Cl-, NO3-, ClO4-, SO42-, SeO32-, and SeO42-. Ion adsorption and the potential formation ofternary complexes on silica (quartz, amorphous silica), alumina (corundum and gibbsite), and ferric iron oxides (goethite and hematite) are under investigation.},
doi = {10.2172/1346561},
url = {https://www.osti.gov/biblio/1346561}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Mon Nov 14 00:00:00 EST 2016},
month = {Mon Nov 14 00:00:00 EST 2016}
}