Document Type

Article

Original Publication Date

2014

Journal/Book/Conference Title

The Journal of Chemical Physics

Volume

141

Issue

3

DOI of Original Publication

10.1063/1.4887086

Comments

Originally published at http://dx.doi.org/10.1063/1.4887086

Date of Submission

October 2015

Abstract

Atomic clusters with specific size and composition and mimicking the chemistry of elements in the periodic table are commonly known as superatoms. It has been suggested that superatoms could be used to replace elements that are either scarce or expensive. Based on a photoelectron spectroscopy experiment of negatively charged ions, Castleman and co-workers [Proc. Natl. Acad. Sci. U.S.A.107, 975 (2010)] have recently shown that atoms of Ni, Pd, and Pt which are well known for their catalytic properties, have the same electronic structure as their counterpart isovalent diatomic species, TiO, ZrO, and WC, respectively. Based on this similarity they have suggested that ZrO, for example, could be a replacement catalyst for Pd. Since catalysts are seldom single isolated atoms, one has to demonstrate that clusters of ZrO also have the same electronic structure as same sized Pd clusters. To examine if this is indeed the case, we have calculated the geometries, electronic structure, electron affinity, ionization potential, and hardness of Pd n and (ZrO) n clusters (n = 1-5). We further studied the reaction of these clusters in neutral and charged forms with H2, O2, and CO and found it to be qualitatively different in most cases. These results obtained using density functional theory with hybrid B3LYP functional do not support the view that ZrO clusters can replace Pd as a catalyst.

Rights

Behera, S., King, N., Samanta, D., et al. Potential of ZrO clusters as replacement Pd catalyst. The Journal of Chemical Physics, 141, 034301 (2014). Copyright © 2014 AIP Publishing LLC.

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