Interaction of Titanium Oxide Nanostructures with Graphene and Functionalized Graphene Nanoribbons: A DFT Study

Abstract

Graphene substrates are known to have randomly located functional groups on their surface, particularly at their edges, including carboxylate, carbonyl, epoxy, and alcohol functionalities. However, the detailed interactions of these graphene functionalities with metal oxide nanoclusters are unexplored. This work examined the interaction of titania nanostructures with both graphene and functionalized graphene nanoribbons (GNRs) using density functional theory (DFT) calculations. The interactions of TiO 2 (anatase, rutile, and molecular) with graphene were found to favor the physisorption of rutile titania. The interactions of TiO 2 with GNRs were found to considerably improve the strength of the nanostructure binding to the substrate with rutile and anatase showing similar chemisorption. Charge density maps showed the importance of the electron distribution in the interaction between titania and graphene with chemisorption sites. Valuable information on the strength of the binding energies was determined by studying the electronic structure using partial density of states (PDOS) of the TiO 2 /graphene systems at specific adsorption sites. These results show the potential for controlled and oriented growth mechanisms that have applications in next generation photovoltaic and photocatalytic devices.

Monitoring of oxygen using colorimetric indicator based on graphene/TiO2 composite with first‐order kinetics of methylene blue for modified atmosphere packaging

“…As to other curves in Figure B, the broad peak at 3407 cm −1 were invisible, which indicated the reduction of ‐OH in the hydrothermal reaction, and the substrate of composite changed into GN. A new broad peak corresponding to the Ti‐O‐C bond appeared at 600 to 800 cm −1 , indicating formation of the chemical interaction between GN and TiO 2 particles . Similar spectra pattern were observed for GNT1% to GNT15%, suggesting they had similar structure and properties.…”

“…A new broad peak corresponding to the Ti-O-C bond appeared at 600 to 800 cm −1 , indicating formation of the chemical interaction between GN and TiO 2 particles. 46 Similar spectra pattern were observed for GNT1% to GNT15%, suggesting they had similar structure and properties. Particularly, GNT3% presented a highest intensity among all samples.…”

Graphene in Photocatalysis: A Review

“…Besides the g‐C 3 N 4 /graphene composites, the interface interaction and energy gaps of TiO 2 /graphene composites have also been widely investigated by the DFT calculations . For example, Li et al demonstrated that the hybrid graphene/anatase TiO 2 nanocomposites exhibited a notable charge transfer from graphene layer to anatase TiO 2 in the ground electronic state, leading to an excess of holes in the graphene layer.…”

Electronic and transport properties of porous graphene sheets and nanoribbons: benzo-CMPs and BN codoped derivatives

“…Considerable research effort has been made to modify the properties of GNRs, such as the effect of width, 16,17 defects, 18 doping, 19 adsorption, 18,20 shape (F-terminated helical, 21 tri-wing 22 ) or edges 23, 24 on the electronic and magnetic properties of GNRs. Two prototype GNRs which have been extensively studied are the armchair-and zigzag-edged GNRs (AGNRs and ZGNRs).…”