Classification of Adsorbed Hydrocarbons Based on Bonding Configurations of the Adsorbates and Surface Site Stabilities
[1];
[2]
- Stanford Univ., CA (United States). SUNCAT Center for Interface Science and Catalysis; SLAC National Accelerator Laboratory (SLAC), Menlo Park, CA (United States). SUNCAT Center for Interface Science and Catalysis; SLAC
- SLAC National Accelerator Laboratory (SLAC), Menlo Park, CA (United States). SUNCAT Center for Interface Science and Catalysis
The design of heterogeneous catalysts can be accelerated by identifying relevant descriptors that accurately and effectively link the binding and activation energies to reactivity. Herein, we investigated scaling relations between binding energies of various hydrocarbon-based adsorbates on three different Pt surfaces and metal binding energies estimated via the recently developed α-scheme model. In this study, we find that the scaling slopes are similar for certain groups of adsorbates, which then can be classified based on their spatial and electronic structure enabling fast description of binding strengths for each member of the class. Hence, our findings show that the binding energies of simple hydrocarbons CHx, x = {0,1,2,3,4}, and CHCH2 can be used to identify the binding energies of more complex hydrocarbon-based adsorbates. We introduce this classification to establish a generalizable scheme in which complex hydrogenation/dehydrogenation processes of higher hydrocarbons can be predicted via the binding energies of simpler hydrocarbon-based species and ultimately through surface site stabilities.
- Research Organization:
- Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States); SLAC National Accelerator Laboratory (SLAC), Menlo Park, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division (CSGB); USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF)
- Grant/Contract Number:
- AC02-05CH11231; AC02-76SF00515
- OSTI ID:
- 2323543
- Journal Information:
- ACS Catalysis, Journal Name: ACS Catalysis Journal Issue: 20 Vol. 13; ISSN 2155-5435
- Publisher:
- American Chemical Society (ACS)Copyright Statement
- Country of Publication:
- United States
- Language:
- English
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