TY - JOUR
T1 - Adsorption of CO2 on Graphene
T2 - A Combined TPD, XPS, and vdW-DF Study
AU - Takeuchi, Kaori
AU - Yamamoto, Susumu
AU - Hamamoto, Yuji
AU - Shiozawa, Yuichiro
AU - Tashima, Keiichiro
AU - Fukidome, Hirokazu
AU - Koitaya, Takanori
AU - Mukai, Kozo
AU - Yoshimoto, Shinya
AU - Suemitsu, Maki
AU - Morikawa, Yoshitada
AU - Yoshinobu, Jun
AU - Matsuda, Iwao
N1 - Funding Information:
The present work was supported by the Advanced-Catalytic-Transformation program for Carbon utilization (ACT-C) of Japan Science and Technology Agency (JST). The preparatory experiment was carried out at SPring-8 BL07LSU as joint research in the Synchrotron Radiation Research Organization and The Institute for Solid State Physics, The University of Tokyo (Proposal No. 2015A7490 and 2015A7491). K.T. acknowledges financial support from the Ministry of Education, Culture, Sports, Science and Technology of Japan (Photon and Quantum Basic Research Coordinated Development Program). Y.S. acknowledges financial support from The University of Tokyo, Research Assistantship Program.
Publisher Copyright:
© 2017 American Chemical Society.
PY - 2017/2/9
Y1 - 2017/2/9
N2 - 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.
AB - 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.
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U2 - 10.1021/acs.jpcc.6b11373
DO - 10.1021/acs.jpcc.6b11373
M3 - Article
AN - SCOPUS:85027313332
SN - 1932-7447
VL - 121
SP - 2807
EP - 2814
JO - Journal of Physical Chemistry C
JF - Journal of Physical Chemistry C
IS - 5
ER -