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Title: Association of Defects and Zinc in Hematite

Abstract

Zn is an essential micronutrient that is often limited in tropical, lateritic soils in part because it is sequestered in nominally refractory iron oxide phases. Stable phases such as goethite and hematite, however, can undergo reductive recrystallization without a phase change under circumneutral pH conditions and release metal impurities such as Zn into aqueous solutions. Further, the process appears to be driven by Fe vacancies. In this work, we used ab initio molecular dynamics informed extended X-ray absorption fine structure spectra to show that Zn incorporated in the structure of hematite is associated with coupled O–Fe and protonated Fe vacancies, providing a potential link between crystal chemistry and the bioavailability of Zn.

Authors:
ORCiD logo [1];  [2];  [1]; ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1]
  1. Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
  2. Washington Univ., St. Louis, MO (United States)
Publication Date:
Research Org.:
Pacific Northwest National Lab. (PNNL), Richland, WA (United States); SLAC National Accelerator Lab., Menlo Park, CA (United States). Stanford Synchrotron Radiation Lightsource (SSRL); Argonne National Lab. (ANL), Argonne, IL (United States). Advanced Photon Source (APS)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences, and Biosciences Division; National Science Foundation (NSF); USDOE Office of Science (SC), Biological and Environmental Research (BER)
OSTI Identifier:
1577990
Report Number(s):
PNNL-SA-144849
Journal ID: ISSN 0013-936X
Grant/Contract Number:  
AC05-76RL01830; CHE-1709484; AC02-76SF00515; AC02-06CH11357
Resource Type:
Accepted Manuscript
Journal Name:
Environmental Science and Technology
Additional Journal Information:
Journal Volume: 53; Journal Issue: 23; Journal ID: ISSN 0013-936X
Publisher:
American Chemical Society (ACS)
Country of Publication:
United States
Language:
English
Subject:
58 GEOSCIENCES; defects; zinc; hematite; reductive recrystallization; x-ray absorption; ST2; XC2

Citation Formats

Bylaska, Eric J., Catalano, Jeffrey G., Mergelsberg, Sebastian T., Saslow, Sarah A., Qafoku, Odeta, Prange, Micah P., and Ilton, Eugene S.. Association of Defects and Zinc in Hematite. United States: N. p., 2019. Web. https://doi.org/10.1021/acs.est.9b04323.
Bylaska, Eric J., Catalano, Jeffrey G., Mergelsberg, Sebastian T., Saslow, Sarah A., Qafoku, Odeta, Prange, Micah P., & Ilton, Eugene S.. Association of Defects and Zinc in Hematite. United States. https://doi.org/10.1021/acs.est.9b04323
Bylaska, Eric J., Catalano, Jeffrey G., Mergelsberg, Sebastian T., Saslow, Sarah A., Qafoku, Odeta, Prange, Micah P., and Ilton, Eugene S.. Tue . "Association of Defects and Zinc in Hematite". United States. https://doi.org/10.1021/acs.est.9b04323. https://www.osti.gov/servlets/purl/1577990.
@article{osti_1577990,
title = {Association of Defects and Zinc in Hematite},
author = {Bylaska, Eric J. and Catalano, Jeffrey G. and Mergelsberg, Sebastian T. and Saslow, Sarah A. and Qafoku, Odeta and Prange, Micah P. and Ilton, Eugene S.},
abstractNote = {Zn is an essential micronutrient that is often limited in tropical, lateritic soils in part because it is sequestered in nominally refractory iron oxide phases. Stable phases such as goethite and hematite, however, can undergo reductive recrystallization without a phase change under circumneutral pH conditions and release metal impurities such as Zn into aqueous solutions. Further, the process appears to be driven by Fe vacancies. In this work, we used ab initio molecular dynamics informed extended X-ray absorption fine structure spectra to show that Zn incorporated in the structure of hematite is associated with coupled O–Fe and protonated Fe vacancies, providing a potential link between crystal chemistry and the bioavailability of Zn.},
doi = {10.1021/acs.est.9b04323},
journal = {Environmental Science and Technology},
number = 23,
volume = 53,
place = {United States},
year = {2019},
month = {11}
}

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