The Kitchin Research Group

Relating the Electronic Structure and Reactivity of the 3d Transition Metal Monoxide Surfaces

Zhongnan Xu, and John R. Kitchin

We performed a series of density functional theory calculations of dissociative oxygen adsorption on fcc metals and their corresponding rocksalt monoxides to elucidate the relationship between the oxide electronic structure and its corresponding reactivity. We decomposed the dissociative adsorption energy of oxygen on an oxide surface into a sum of the adsorption energy on the metal and a change in adsorption energy caused by both expanding and oxidizing the lattice. We were able to identify the key features of the electronic structure that explains the trends in adsorption energies on 3d transition metal monoxide surfaces.

https://doi.org/10.1016/j.catcom.2013.10.028

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

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The meeting took place August 18-23. See http://www.wcce9.org/ for more information.

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

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Our paper "Effects of O2 and SO2 on the capture capacity of a primary-amine based polymeric CO2 sorbent" by Alexander Hallenbeck and John R. Kitchin was accepted today in Industrial & Engineering Chemistry Research. In this paper we showed that the ion exchange resin OC1065 is susceptible to poisoning by SO2, but that it can be partially chemically regenerated. It can also be damaged by long term exposure to air at elevated temperatures.

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

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Our manuscript titled "Comparisons of Amine Solvents for Post-combustion CO\(_2\) Capture: A Multi-objective Analysis Approach" by Anita Lee, John Eslick, David Miller, and John Kitchin was just accepted in International Journal of Greenhouse Gas Control. In this paper we used a genetic algorithm to find pareto-optimal operating conditions of amine solvent CO2 capture systems that minimize capital cost and parasitic power cost. We compared MEA, DEA and AMP, and found that there are operating conditions where both solvents could be better than MEA.

Update: The article is online here: http://www.sciencedirect.com/science/article/pii/S1750583613002703

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

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Zhongnan will be visiting the Denmark Technical University to collaborate with Jan Rossmeisl in the next year! This fellowship is supported by the IMI Program of the National Science Foundation under Award No. DMR 08-43934 through UC Santa Barbara. Congratulations Zhongnan!

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

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