P-M-BRC-45 Surface Oxygen Chemistry of Undoped and Doped Ceria

Monday, June 3, 2013
Ballroom C (Galt House Hotel)
Venkatesh Botu1, Ashish Mhadeshwar2 and Ramamurthy Ramprasad1, (1)University of Connecticut, USA, (2)Exxonmobil Corporation, USA.
A first principles thermodynamics based phase diagram of the ceria [111] surface was studied in an oxidizing and reducing environment at three levels of theory. Secondly, using a descriptor based criteria from the initial analysis, the effect of various dopants on surface reducibility was also explored.

Extended Abstracts:

See more of: Poster Session: Computational Catalysis I
See more of: Computational Catalysis
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