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NiO nanoparticle surface energy studies by the first principles calculation

Abstract

Understanding the correlations between active sites and surface energies of Miller index surfaces is of practical importance to get insights into the catalytic efficiency. In this work, we investigate the effect of NiO nanoparticle high Miller index (HMI) surface energies on catalytic efficiency using first-principles calculations. Our study reveals that nearly all HMI surfaces can be grouped into three classifications of corresponding low Miller index surfaces (1 0 0), (1 1 0), and (1 1 1) based on the similarity of the surface geometry and number of broken bonds. The higher surface energy particles which are dominated by (1 1 1) or (1 1 0)-like HMI or the combination of (1 1 1) and (1 1 0)-like HMI surfaces can result in higher catalytic performance. Therefore, guiding the design of highly efficient nanoparticle-based catalysts becomes operational and the possible catalytic efficiency of a nanoparticle-based catalyst could be theoretically assessed prior to experiments by using surface energy calculations.

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Publication details

The article was received on 25 Jan 2018, accepted on 13 May 2018 and first published on 14 May 2018


Article type: Paper
DOI: 10.1039/C8NJ00457A
Citation: New J. Chem., 2018, Accepted Manuscript
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    NiO nanoparticle surface energy studies by the first principles calculation

    J. Xiang, B. Xiang and X. Cui, New J. Chem., 2018, Accepted Manuscript , DOI: 10.1039/C8NJ00457A

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