Combined effect of point defects and layer number on the adsorption of benzene and toluene on graphene

Akay, Tugce Irfan
Toffoli, Daniele
Toffoli, Hande
Understanding the adsorption properties of organic molecules on graphene-based substrates is important for such applications as air and water filters. Pristine graphene is often the model substrate used in the theoretical investigations of this problem. While useful, pristine single-layer graphene is however an idealized model. In this work, we assess the effect of the presence of point defects (single vacancy, divacancy, and the Stone-Wales defect) in single-layer and bilayer graphene on the energetics of adsorption of benzene and toluene. Our calculations benchmark three different dispersion-corrected DFT schemes, namely PBE-D2, vdW-DF1, and vdW-DF2-C09. Whereas the presence of the single vacancy and the double vacancy does not appear to alter the adsorption energies of the aromatic molecules by an appreciable amount, the Stone-Wales defect and the addition of a second graphene layer stabilizes their interaction with the substrate by several tens of meV.


Assessing effects of (3-aminopropyl) trimethoxysilane self-assembled layers on surface characteristics of organosilane-grafted moisture-crosslinked polyethylene substrate: A comparative study between chemical vapor deposition and plasma-facilitated in situ grafting methods
Sarkari, Navid Mostofi; Doğan, Öznur; Bat, Erhan; Mohseni, Mohsen; Ebrahimi, Morteza (Elsevier BV, 2019-12-15)
Silane coupling agents can act as bonding intermediates at the interface of two dissimilar materials by altering surface properties. In this study, (3-aminopropyl) trimethoxysilane (APTMS) was used as a silane precursor for vapor-phase deposition on organosilane-grafted moisture-crosslinked polyethylene (Si-XLPE) substrate. Chemical vapor deposition (CVD) and plasma-facilitated in situ grafting methods (grafting-from and grafting-onto) were employed to graft APTMS, and the consequent effects on surface of S...
First-principles investigation of CO and CO2 adsorption on gamma-Al2O3 supported monoatomic and diatomic Pt clusters
Sensoy, Mehmet Gokhan; Toffoli, Hande; Toffolı, Danıele (Elsevier BV, 2020-01-01)
Supported clusters of transition metal atoms are key components of heterogeneous catalysts. Understanding their interaction with small molecular species is therefore an important step in catalyst design. In this work, we provide a detailed first-principles investigation of the adsorption properties of CO and CO2 on Pt-n (n = 1, 2) clusters supported by a gamma-Al2O3 (1 0 0) substrate. In particular, important parameters such as the stability of the Pt clusters, molecular adsorption energies and vibration fr...
Suitable alkaline for graphene peeling grown on metallic catalysts using chemical vapor deposition
KARAMAT, SHUMAİLA; Sonusen, S.; ÇELİK, ÜMİT; UYSALLI, YİĞİT; Oral, Ahmet (Elsevier BV, 2016-04-15)
In chemical vapor deposition, the higher growth temperature roughens the surface of the metal catalyst and a delicate method is necessary for the transfer of graphene from metal catalyst to the desired substrates. In this work, we grow graphene on Pt and Cu foil via ambient pressure chemical vapor deposition (AP-CVD) method and further alkaline water electrolysis was used to peel off graphene from the metallic catalyst. We used different electrolytes i.e., sodium hydroxide (NaOH), potassium hydroxide (KOH),...
Enhanced peak separation in XPS with external biasing
Ertaş, Gülay; Suzer, S (Elsevier BV, 2005-08-15)
We have demonstrated that the An 4f peaks of the capped gold nanoparticles deposited on a SiO2 (20 nm)/Si substrate can be separated form the An 4f peaks of a gold metal strip, in contact with the same sample, by application of an external voltage bias to the sample rod while recording the XPS spectra. The external bias controls the flow of low-energy electrons falling on to the sample which in-turn controls the extent of the differential charging of the oxide layer leading to shifts in the binding energy o...
Thermal evolution of structure and photocatalytic activity in polymer microsphere templated TiO2 microbowls
Altunöz Erdoğan, Deniz; Polat, Meryem; Garifullin, Ruslan; Guler, Mustafa O.; Ozensoy, Emrah (Elsevier BV, 2014-07-30)
Polystyrene cross-linked divinyl benzene (PS-co-DVB) microspheres were used as an organic template in order to synthesize photocatalytic TiO2 microspheres and microbowls. Photocatalytic activity of the microbowl surfaces were demonstrated both in the gas phase via photocatalytic NO(g) oxidation by O-2(g) as well as in the liquid phase via Rhodamine B degradation. Thermal degradation mechanism of the polymer template and its direct influence on the TiO2 crystal structure, surface morphology, composition, spe...
Citation Formats
T. I. Akay, D. Toffoli, and H. Toffoli, “Combined effect of point defects and layer number on the adsorption of benzene and toluene on graphene,” APPLIED SURFACE SCIENCE, pp. 1063–1069, 2019, Accessed: 00, 2020. [Online]. Available: