Effect of particle size on the oxidizability of platinum clusters

The Journal of Physical Chemistry. a
Ye XuWilliam F Schneider

Abstract

The catalytic properties of transition metal particles often depend crucially on their chemical environment, but so far, little is known about how the effects of the environment vary with particle size, especially for clusters consisting of only a few atoms. To gain insight into this topic, we have studied the oxygen affinity of free Pt(x) clusters as a function of cluster size (x = 1, 2, 3, 4, 5, and 10) using density functional theory (DFT) calculations (GGA-PW91). DFT-based Nosé-Hoover molecular dynamics has been used to explore the configuration space of the Pt(x)O(x) and Pt(x)O(2x) clusters, leading to the discovery of several novel Pt-oxide structures. The formation of small Pt-oxide clusters by oxidizing the corresponding Pt(x) clusters is found to be significantly more exothermic than the formation of bulk Pt-oxides from Pt metal. The exothermicity generally increases as cluster size decreases but exhibits strongly nonlinear dependence on the cluster size. The nanoclusters are also structurally distinct from the bulk oxides and prefer one- and two-dimensional chain and ringlike shapes. These findings help elucidate the oxidation behavior of Pt nanoclusters and lay the foundation for understanding the reactivity of Pt na...Continue Reading

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Citations

Oct 4, 2007·Physical Chemistry Chemical Physics : PCCP·Janine LichtenbergerEnrique Iglesia
Oct 1, 2008·Physical Chemistry Chemical Physics : PCCP·Ye XuWilliam F Schneider
Dec 3, 2014·Journal of Molecular Modeling·Ngangbam Bedamani Singh, Utpal Sarkar
Jul 30, 2014·Physical Chemistry Chemical Physics : PCCP·Paul C JenningsRoy L Johnston
Dec 4, 2013·Nanoscale·Paul C JenningsRoy L Johnston
Feb 11, 2012·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Bo-Tao TengMeng-Fei Luo
Jan 30, 2009·Physical Chemistry Chemical Physics : PCCP·Ali Sebetci
May 1, 2013·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Ryan Lacdao ArevaloHideaki Kasai
Sep 7, 2017·Nature Communications·Matthijs A van SpronsenIrene M N Groot
Nov 10, 2020·Advances in Colloid and Interface Science·Jonathan Quinson, Kirsten M Ø Jensen
Apr 6, 2021·The Journal of Physical Chemistry Letters·Navneet Singh KhetrapalXiao Cheng Zeng
Jun 23, 2007·The Journal of Physical Chemistry. a·Michael L DrummondBobby G Sumpter
Oct 24, 2008·The Journal of Physical Chemistry. a·Renato L T ParreiraFritz Huguenin
Apr 8, 2011·Journal of the American Chemical Society·Kristof ParedisBeatriz Roldan Cuenya
Aug 17, 2012·The Journal of Physical Chemistry. a·Christian KerpalAndré Fielicke
May 16, 2012·Langmuir : the ACS Journal of Surfaces and Colloids·Yuan ZhuFranklin Feng Tao
Nov 9, 2017·Chemical Reviews·Matthew M MontemoreCynthia M Friend

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