Adsorption of CO 2 on Graphene: A Combined TPD, XPS, and vdW-DF Study
Abstract
The adsorption of CO 2 molecules on monolayer epitaxial graphene on a SiC(0001) surface at 30 K was investigated by temperature-programmed desorption and X-ray photoelectron spectroscopy. The desorption energy of CO 2 on graphene was determined to be (30.1–25.1) ± 1.5 kJ/mol at low coverages and approached the sublimation energy of dry ice (27–25 kJ/mol) with increasing the coverage. The adsorption of CO 2 on graphene was thus categorized into physisorption, which was further supported by the binding energies of CO 2 in core-level spectra. The adsorption states of CO 2 on graphene were theoretically examined by means of the van der Waals density functional (vdW-DF) method that includes nonlocal correlation. The experimental desorption energy was successfully reproduced with high accuracy using vdW-DF calculations; the optB86b-vdW functional was found to be most appropriate to reproduce the desorption energy in the present system.
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- Authors
- Takeuchi, K., Yamamoto, S., Hamamoto, Y., Shiozawa, Y., Tashima, K., Fukidome, H., Koitaya, T., Mukai, K., Yoshimoto, S., Suemitsu, M., Morikawa, Y., Yoshinobu, J., & Matsuda, I.
- Affiliations
- The Institute for Solid State Physics, The University of Tokyo (JP)
- The University of Osaka (JP)
- Tohoku University (JP)
- Corresponding author
- Yamamoto, Susumu
- ORCID
- Venue
- The Journal of Physical Chemistry C
- Publisher
- American Chemical Society (ACS)
- Published
- 2017-01-25
- Volume
- 121
- Issue
- 5
- Pages
- 2807-2814
- ISSN
- 1932-7447 (ISSN-L)
- 1932-7455
- OpenAlex
- W2576768292
- Cited by
- 116
- References
- 66
- Citations by year
- 2026: 9 · 2025: 19 · 2024: 16 · 2023: 10 · 2022: 13 · 2021: 11 · 2020: 9 · 2019: 12 · 2018: 12 · 2017: 5
- FWCI
- 4.39
- Type
- journal article
- Language
- en
- Open access
- closed
- Locations
- The Journal of Physical Chemistry C (publishedVersion)
- Funders
- Ministry of Education, Culture, Sports, Science and Technology
- Japan Science and Technology Agency
- University of Tokyo
- Topics
- Physical Sciences › Materials Science › Materials Chemistry › Graphene research and applications
- Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Advanced Chemical Physics Studies
- Physical Sciences › Chemistry › Spectroscopy › Adsorption, diffusion, and thermodynamic properties of materials
- Keywords
- CO2 adsorption, graphene, epitaxial graphene, SiC(0001), desorption energy, physisorption, binding energy, van der Waals density functional, temperature-programmed desorption, X-ray photoelectron spectroscopy
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