Atomistic simulations of the adsorption and migration barriers of Cu adatoms on ZnO surfaces using COMB potentials

Yu Ting Cheng, Tzu Ray Shan, Bryce Devine, Donghwa Lee, Tao Liang, Beverly B. Hinojosa, Simon R. Phillpot, Aravind Asthagiri, Susan B. Sinnott

Research output: Contribution to journalArticlepeer-review

25 Scopus citations

Abstract

Cu/ZnO heterogeneous systems are used to catalyze the CO 2 hydrogenation to methanol, but questions remain about the nature of the active site and the role of Cu-ZnO interactions in the catalyst performance. The way in which ZnO surfaces support Cu clusters and stabilize their active sites is a key factor for maintaining catalyst activity. Processes such as sintering, alloying and encapsulation may play an important role in the activity of the catalyst but are difficult to model directly with density functional theory (DFT). In this work, we report the development of charge-optimized many-body (COMB) potentials to model the Cu/ZnO system. This potential is then used in conjugation with the dimer method, which uses the first derivative of the potential energy and the initial state of the transition to find saddle points, to examine the migration barriers of Cu adatoms on Cu and ZnO surfaces. These findings are validated against the results of density functional theory (DFT) calculations and published experimental data.

Original languageEnglish (US)
Pages (from-to)1280-1288
Number of pages9
JournalSurface Science
Volume606
Issue number15-16
DOIs
StatePublished - Aug 2012

All Science Journal Classification (ASJC) codes

  • Condensed Matter Physics
  • Surfaces and Interfaces
  • Surfaces, Coatings and Films
  • Materials Chemistry

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