Characterization of Bulk Structure in Zinc Orthotitanate: A Density Functional Theory and EXAFS Investigation

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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 2 TiO 4 (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 2 TiO 4 .

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