Distribution Tendencies of Noble Metals on Fe(100) Using Lattice Gas Cluster ExpansionsClick to copy article linkArticle link copied!
- Isaac OnyangoIsaac OnyangoThe Gene and Linda Voiland School of Chemical Engineering and Bioengineering, Washington State University, Pullman, Washington 99163, United StatesMore by Isaac Onyango
- Greg CollingeGreg CollingeThe Gene and Linda Voiland School of Chemical Engineering and Bioengineering, Washington State University, Pullman, Washington 99163, United StatesMore by Greg Collinge
- Yong WangYong WangThe Gene and Linda Voiland School of Chemical Engineering and Bioengineering, Washington State University, Pullman, Washington 99163, United StatesInstitute for Integrated Catalysis, Pacific Northwest National Laboratory, Richland, Washington 99354, United StatesMore by Yong Wang
- Jean-Sabin McEwen*Jean-Sabin McEwen*Email: [email protected]The Gene and Linda Voiland School of Chemical Engineering and Bioengineering, Washington State University, Pullman, Washington 99163, United StatesInstitute for Integrated Catalysis, Pacific Northwest National Laboratory, Richland, Washington 99354, United StatesDepartment of Physics and Astronomy, Washington State University, Pullman, Washington 99164, United StatesDepartment of Chemistry, Washington State University, Pullman, Washington 99164, United StatesDepartment of Biological Systems Engineering, Washington State University, Pullman, Washington 99164, United StatesMore by Jean-Sabin McEwen
Abstract
Fe-based catalysts are highly selective for the hydrodeoxygenation of biomass-derived oxygenates but are prone to oxidative deactivation. Promotion with a noble metal has been shown to improve oxidative resistance. The chemical properties of such bimetallic systems depend critically on the surface geometry and spatial configuration of surface atoms in addition to their coverage (i.e., noble metal loading), so these aspects must be taken into account in order to develop reliable models for such complex systems. This requires sampling a vast configurational space, which is rather impractical using density functional theory (DFT) calculations alone. Moreover, “DFT-based” models are limited to length scales that are often too small for experimental relevance. Here, we circumvent this challenge by constructing DFT-parametrized lattice gas cluster expansions (LG CEs), which can describe these types of systems at significantly larger length scales. Here, we apply this strategy to Fe(100) promoted with four technologically relevant precious metals: Pd, Pt, Rh, and Ru. The resultant LG CEs have remarkable predictive accuracy, with predictive errors below 10 meV/site over a coverage range of 0 to 2 monolayers. The ground state configurations for each noble metal were identified, and the analysis of the cluster energies reveals a significant disparity in their dispersion tendency.
Cited By
This article has not yet been cited by other publications.
Article Views
Altmetric
Citations
Article Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.
Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.
The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated.