High-throughput dataset of impurity adsorption on common catalysts in biomass upgrading applications
An extensive dataset consisting of adsorption energies of pernicious impurities present in biomass upgrading processes on common catalysts and support materials has been generated. This work aims to inform catalyst and process development for the conversion of biomass-derived feedstocks to fuels and chemicals. A high-throughput workflow was developed to execute density functional theory calculations for a diverse set of atomic (Al, B, Ca, Cl, Fe, K, Mg, Mn, N, Na, P, S, Si, Zn) and molecular (COS, H<sub>2</sub>S, HCl, HCN, K<sub>2</sub>O, KCl, NH<sub>3</sub>) species on 35 unique surfaces for transition-metal (Ag, Au, Co, Cu, Fe, Ir, Ni, Pd, Pt, Re, Rh, Ru) and metal-oxide (Al<sub>2</sub>O<sub>3</sub>, MgO, anatase-TiO<sub>2</sub>, rutile-TiO<sub>2</sub>, ZnO, ZrO<sub>2</sub>) catalysts and supports. Approximately 3,000 unique adsorption geometries and corresponding adsorption energies were obtained.
Authors
- Martha A. Arellano-Treviño (ORCID: https://orcid.org/0000-0002-9226-1843)
- Carrie A. Farberow
- Kurt M. Van Allsburg (ORCID: https://orcid.org/0000-0003-4553-6709)
- Sean A. Tacey (ORCID: https://orcid.org/0000-0001-7833-6901)
- Michelle A. Nolen
Institutions
- National Laboratory of the Rockies (US)
- Colorado School of Mines (US)
Publication Details
- Journal
- Scientific Data
- Published
- 2024-09-27
- DOI
- https://doi.org/10.1038/s41597-024-03872-2
- Primary Topic
- Catalytic Processes in Materials Science
- Type
- article
- Field-Weighted Citation Impact
- 0.00
Funders
- National Science Foundation
- U.S. Department of Energy
- San Diego Supercomputer Center
- Office of Energy Efficiency and Renewable Energy
- Bioenergy Technologies Office
- Office of Energy Efficiency