Scaling Properties of Adsorption Energies for Hydrogen-Containing Molecules on Transition-Metal Surfaces
Open accessAbstract
Density functional theory calculations are presented for CHx, x=0,1,2,3, NHx, x=0,1,2, OHx, x=0,1, and SHx, x=0,1 adsorption on a range of close-packed and stepped transition-metal surfaces. We find that the adsorption energy of any of the molecules considered scales approximately with the adsorption energy of the central, C, N, O, or S atom, the scaling constant depending only on x. A model is proposed to understand this behavior. The scaling model is developed into a general framework for estimating the reaction energies for hydrogenation and dehydrogenation reactions.
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The conventional scaling relation originates from the d-band center theory.
“since the conventional scaling relation originates from the d-band center theory.41,42”
From Single-atom catalysts for CO <sub>2</sub> electroreduction with significant activity and selectivity improvements (2017) · cites this paper as [41]
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- Authors
- Abild-Pedersen, F., Greeley, J., Studt, F., Rossmeisl, J., Munter, T. R., Moses, P. G., Skúlason, E., Bligaard, T., & Nørskov, J. K.
- Affiliations
- Technical University of Denmark (DK)
- Venue
- Physical Review Letters
- Publisher
- American Physical Society (APS)
- Published
- 2007-07-06
- Volume
- 99
- Issue
- 1
- Pages
- 016105-016105
- ISSN
- 0031-9007 (ISSN-L)
- 1079-7114
- OpenAlex
- W1973634181
- Cited by
- 1,678
- References
- 26
- Citations by year
- 2026: 115 · 2025: 131 · 2024: 146 · 2023: 135 · 2022: 145 · 2021: 152 · 2020: 135 · 2019: 106 · 2018: 119 · 2017: 80 · 2016: 61 · 2015: 61 · 2014: 68 · 2013: 57 · 2012: 54
- FWCI
- 16.51
- Type
- journal article
- Language
- en
- Open access
- bronze
- doi.org
- Locations
- Physical Review Letters (publishedVersion)
- PubMed (publishedVersion)
- Technical University of Denmark, DTU Orbit (Technical University of Denmark, DTU) (submittedVersion, other-oa)
- Topics
- Physical Sciences › Engineering › Biomedical Engineering › Surface Chemistry and Catalysis
- Physical Sciences › Materials Science › Materials Chemistry › Catalytic Processes in Materials Science
- Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Advanced Chemical Physics Studies
- Keywords
- transition metal surfaces, vicinal surfaces, close-packed surfaces, hydrogenation, dehydrogenation, scaling model
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