Exploring scaling relations for chemisorption energies on transition-metal-exchanged zeolites ZSM-22 and ZSM-5
Abstract
Copper exchange on all the different T sites of ZSM-22 and ZSM-5 is considered and the chemisorption energies of dioxygen, OH, and O species are studied. We show that for different T sites the adsorption energies vary significantly. The oxygen adsorption energy on copper-exchanged zeolites is quite similar to those of the most selective catalysts for oxidation reactions, that is, Ag and Au surfaces. The chemisorption energies of oxygen, carbon-, and nitrogen-containing species on different transition metals exchanged in ZSM-22 are also investigated. The study covers three different oxidation states, that is, 1+, 2+, and 3+ for the transition-metal exchanges. Scaling relations are presented for the corresponding species. Lastly, chemisorption of O scales with chemisorption of OH for all three considered exchanges, whereas there are essentially rough correlations for NH2 and N as well as CH3 and C.
- Authors:
-
- Stanford Univ., Stanford, CA (United States)
- Haldor Topsoe A/S, Lyngby (Denmark)
- Stanford Univ., Stanford, CA (United States); SLAC National Accelerator Lab., Menlo Park, CA (United States)
- Publication Date:
- Research Org.:
- SLAC National Accelerator Lab., Menlo Park, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1349295
- Grant/Contract Number:
- AC02-76SF00515
- Resource Type:
- Accepted Manuscript
- Journal Name:
- ChemCatChem
- Additional Journal Information:
- Journal Volume: 8; Journal Issue: 4; Journal ID: ISSN 1867-3880
- Publisher:
- ChemPubSoc Europe
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; chemisorption; copper; density functional calculations; oxygen; zeolites
Citation Formats
Siahrostami, Samira, Falsig, Hanne, Beato, Pablo, Moses, Poul Georg, Nørskov, Jens K., and Studt, Felix. Exploring scaling relations for chemisorption energies on transition-metal-exchanged zeolites ZSM-22 and ZSM-5. United States: N. p., 2016.
Web. doi:10.1002/cctc.201501049.
Siahrostami, Samira, Falsig, Hanne, Beato, Pablo, Moses, Poul Georg, Nørskov, Jens K., & Studt, Felix. Exploring scaling relations for chemisorption energies on transition-metal-exchanged zeolites ZSM-22 and ZSM-5. United States. https://doi.org/10.1002/cctc.201501049
Siahrostami, Samira, Falsig, Hanne, Beato, Pablo, Moses, Poul Georg, Nørskov, Jens K., and Studt, Felix. Tue .
"Exploring scaling relations for chemisorption energies on transition-metal-exchanged zeolites ZSM-22 and ZSM-5". United States. https://doi.org/10.1002/cctc.201501049. https://www.osti.gov/servlets/purl/1349295.
@article{osti_1349295,
title = {Exploring scaling relations for chemisorption energies on transition-metal-exchanged zeolites ZSM-22 and ZSM-5},
author = {Siahrostami, Samira and Falsig, Hanne and Beato, Pablo and Moses, Poul Georg and Nørskov, Jens K. and Studt, Felix},
abstractNote = {Copper exchange on all the different T sites of ZSM-22 and ZSM-5 is considered and the chemisorption energies of dioxygen, OH, and O species are studied. We show that for different T sites the adsorption energies vary significantly. The oxygen adsorption energy on copper-exchanged zeolites is quite similar to those of the most selective catalysts for oxidation reactions, that is, Ag and Au surfaces. The chemisorption energies of oxygen, carbon-, and nitrogen-containing species on different transition metals exchanged in ZSM-22 are also investigated. The study covers three different oxidation states, that is, 1+, 2+, and 3+ for the transition-metal exchanges. Scaling relations are presented for the corresponding species. Lastly, chemisorption of O scales with chemisorption of OH for all three considered exchanges, whereas there are essentially rough correlations for NH2 and N as well as CH3 and C.},
doi = {10.1002/cctc.201501049},
journal = {ChemCatChem},
number = 4,
volume = 8,
place = {United States},
year = {Tue Jan 12 00:00:00 EST 2016},
month = {Tue Jan 12 00:00:00 EST 2016}
}
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