Atomistic simulations of the adsorption and migration barriers of Cu adatoms on ZnO surfaces using COMB potentials
SCIE
SCOPUS
- Title
- Atomistic simulations of the adsorption and migration barriers of Cu adatoms on ZnO surfaces using COMB potentials
- Authors
- Cheng, Yu-Ting; Shan, Tzu-Ray; Devine, Bryce; LEE, DONGHWA; Liang, Tao; Hinojosa, Beverly B.; Phillpot, Simon R.; Asthagiri, Aravind; Sinnott, Susan B.
- Date Issued
- 2012-08
- Publisher
- ELSEVIER SCIENCE BV
- Abstract
- Cu/ZnO heterogeneous systems are used to catalyze the CO2 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. (C) 2012 Elsevier B.V. All rights reserved.
- URI
- https://oasis.postech.ac.kr/handle/2014.oak/96459
- DOI
- 10.1016/j.susc.2012.04.007
- ISSN
- 0039-6028
- Article Type
- Article
- Citation
- SURFACE SCIENCE, vol. 606, no. 15-16, page. 1280 - 1288, 2012-08
- Files in This Item:
- There are no files associated with this item.
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.