ACS Publishes Kitchin Research Group Article-Chemical Engineering - Carnegie Mellon University

Friday, February 7, 2014

ACS Publishes Kitchin Research Group Article

ACS Publications has just published the article submitted by the John Kitchin Chemical Engineering Research group. The first author is a recent MS graduate.
“Identifying Potential BO2 Oxide Polymorphs for Epitaxial Growth Candidates,” by Prateek
Mehta, Paul A. Salvador, and John R. Kitchin http://pubs.acs.org/doi/full/10.1021/am4059149

Summary by John Kitchin:
Transition metal oxides are important materials for a broad range of engineering applications including catalysis, corrosion prevention, and electronics. There are typically a small number of crystal structures that oxides adopt, e.g., TiO2 commonly exists in the rutile structure and anatase structure. It is known that anatase TiO2 is a better photocatalyst than rutile TiO2, but rutile is more stable under most conditions. It is possible that other crystal structures are even better, but
they are either unstable, or have not been made. In this paper, we outline an approach to synthesize other structures by stabilizing them as epitaxial thin films. We lay out a computational approach to identifying which structures are likely to be accessible. These predictions are a road map for materials synthesis efforts and should to higher rates of materials synthesis success.