The Kitchin Research Group

The Dowd Fellowship is awarded to a faculty member in engineering to recognize educational contributions and to encourage the undertaking of an educational project such as textbook writing, educational technology development, laboratory experience improvement, educational software, or course and curriculum development.

Professor Kitchin was recognized for his work in creating the dft-book , pycse , and their integration into courses. These resources notably integrate technical narrative text, equation, images along with code and the output. He is continuing to develop these resources and similar materials for a new Master's course in chemical reaction engineering.

Copyright (C) 2014 by John Kitchin. See the License for information about copying.

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A collaborative paper with our colleagues at NETL and U. Pitt. was just accepted in RSC Advances

cite:thompson-2014-co2-react

Copyright (C) 2014 by John Kitchin. See the License for information about copying.

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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

Transition metal dioxides (BO2) exhibit a number of polymorphic structures with distinct properties, but the isolation of different polymorphs for a given composition is carried out using trial and error experimentation. We present computational studies of the relative stabilities and equations of state for six polymorphs (anatase, brookite, rutile, columbite, pyrite, and fluorite) of five different BO2 dioxides (B = Ti, V, Ru, Ir, and Sn). These properties were computed in a consistent fashion using several exchange correlation functionals within the density functional theory formalism, and the effects of the different functionals are discussed relative to their impact on predictive synthesis. We compare the computational results to prior observations of high-pressure synthesis and epitaxial film growth and then use this discussion to predict new accessible polymorphs in the context of epitaxial stabilization using isostructural substrates. For example, the relative stabilities of the columbite polymorph for VO2 and RuO2 are similar to those of TiO2 and SnO2, the latter two of which have been previously stabilized as epitaxial films.

As with other recent papers, the supporting information file contains embedded data files that enable the reproduction of the data and figures in the paper.

Copyright (C) 2014 by John Kitchin. See the License for information about copying.

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Three new M.S. students have joined the Kitchin Research Group! We are pleased to welcome Wenqin You, Meiheng Lu, and Nitish Govindarajan!

Wenqin will work on modeling CO2 capture processes, Meiheng will work on a data sharing project, and Nitish will use density functional theory to model oxide materials relevant to SOFCs and CO2 conversion.

Copyright (C) 2014 by John Kitchin. See the License for information about copying.

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Three new PhD students have joined the Kitchin Research Group! We are pleased to welcome Mehak Chawla, Qingqi (Victor) Fan, and John Michael (co-advised by Professor Paul Sides) to the group.

Mehak joins us from The Ohio State University. She will be using density functional theory to model metal alloy and oxide surface reactivity.

John completed his B.S. in Chemical Engineering at Miami University (OH). He will be using the imaging ammeter to screen electrocatalysts. He will be co-advised by Dr. Sides.

Victor joins us from the University of Tulsa. He will be studying oxygen evolution electrocatalysis on transition metal oxides.

Copyright (C) 2013 by John Kitchin. See the License for information about copying.

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