Adsorption of CO2 on Graphene: A Combined TPD, XPS, and vdW-DF Study

Kaori Takeuchi, Susumu Yamamoto, Yuji Hamamoto, Yuichiro Shiozawa, Keiichiro Tashima, Hirokazu Fukidome, Takanori Koitaya, Kozo Mukai, Shinya Yoshimoto, Maki Suemitsu, Yoshitada Morikawa, Jun Yoshinobu, Iwao Matsuda

Research output: Contribution to journalArticlepeer-review

36 Citations (Scopus)

Abstract

The adsorption of CO2 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 CO2 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 CO2 on graphene was thus categorized into physisorption, which was further supported by the binding energies of CO2 in core-level spectra. The adsorption states of CO2 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.

Original languageEnglish
Pages (from-to)2807-2814
Number of pages8
JournalJournal of Physical Chemistry C
Volume121
Issue number5
DOIs
Publication statusPublished - 2017 Feb 9

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films

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