Title
Characterization of bulk structure in zinc orthotitanate: A density functional theory and EXAFS investigation
Document Type
Article
Publication Date
2-1-2008
Abstract
Development of high-efficiency multicontaminant sorbents is critical for commercialization of power plants utilizing integrated gasification combined cycle technologies. A known prototypical sorbent for this application is the compound zinc orthotitanate, Zn TiO (ZTO). Previous work has not completely resolved the atomic-level structure of ZTO. Results from both experimental X-ray absorption fine structure measurements and density functional theory (DFT) calculations are presented and are in quantitative agreement. The DFT calculations identify the octahedral site occupation of Zn and Ti atoms that give the lowest energy ground state structure. We have supplemented our DFT calculations with a cluster expansion model used to parameterize Monte Carlo (MC) simulations. The results of the MC simulations reveal the temperature dependence of the equilibrium octahedral site occupation in Zn TiO . © 2007 The American Ceramic Society. 2 4 2 4
Publication Source (Journal or Book title)
Journal of the American Ceramic Society
First Page
584
Last Page
590
Recommended Citation
Rankin, R., Campos, A., Tian, H., Siriwardane, R., Roy, A., Spivey, J., Sholl, D., & Johnson, J. (2008). Characterization of bulk structure in zinc orthotitanate: A density functional theory and EXAFS investigation. Journal of the American Ceramic Society, 91 (2), 584-590. https://doi.org/10.1111/j.1551-2916.2007.02186.x