Density functional theory studies of transition metal nanoparticles in catalysis

Jeffrey Philip Greeley, Rees Rankin, Zhenhua Zeng, Hee-Joon Chun, Andre Clayborne, Lin Li, Frank Abild-Pedersen, Jens Kehlet Nørskov, Ask Hjorth Larsen, Jesper Kleis, Karsten Wedel Jacobsen, Nichols Romero

Research output: Contribution to journalConference abstract in journalResearchpeer-review

Abstract

Periodic Density Functional Theory calculations are capable of providing powerful insights into the structural, energetics, and electronic phenomena that underlie heterogeneous catalysis on transition metal nanoparticles. Such calculations are now routinely applied to single crystal metal surfaces and to subnanometer metal clusters. Descriptions of catalysis on truly nanosized structures, however, are generally not as well developed. In this talk, I will illustrate different approaches to analyzing nanocatalytic phenomena with DFT calculations. I will describe case studies from heterogeneous catalysis and electrocatalysis, in which single crystal models are combined with Wulff construction-based ideas to produce descriptions of average nanocatalyst behavior. Then, I will proceed to describe explicitly DFT-based descriptions of catalysis on truly nanosized particles (<~4 nm in diameter), and I will lay out simple criteria which may be used to determine when unsupported nanoparticles may be described by corresponding single crystal calculations.
Original languageEnglish
JournalABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
Volume246
Pages (from-to)-
ISSN0065-7727
Publication statusPublished - 2013
Event246th ACS National Meeting & Exposition - Indianapolis, Indiana, United States
Duration: 8 Sep 201312 Sep 2013
Conference number: 246

Conference

Conference246th ACS National Meeting & Exposition
Number246
CountryUnited States
CityIndianapolis, Indiana
Period08/09/201312/09/2013

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