A Comparative Density Functional Study of Hydrogen Peroxide Adsorption and Activation on the Graphene Surface Doped with N, B, S, Pd, Pt, Au, Ag, and Cu Atoms

Date

2016-09-15

Author

Duzenli, Derya

Metadata

Show full item record

This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Item Usage Stats

191
views

0
downloads

The adsorption of the hydrogen peroxide (H2O2) molecule, which is known as the common form of reactive oxygen species in living cells, was investigated theoretically over pure graphene and heteroatom- (nitrogen-, boron-, and sulfur-) and metal-atom- (silver-, gold-, copper-, palladium-, and platinum-) doped graphene surfaces using the density functional theory (DFT) method. This study involved the optimization of pure and doped graphene surfaces, adsorption of the gas molecule on top of the doped atoms and neighboring carbon atoms, and analysis of the behavior of the gas molecule over the various adsorption sites. First principles calculations revealed that the copper-doped and silver-doped graphene surfaces are the most thermodynamically favorable surfaces for the direct formation of water molecules. Moreover, the sulfur-doped surface exhibits a superior performance among the heteroatom-doped surfaces. Additionally, the gap between the orbital energies of the system was found to have an effect on the surface behavior of the H2O2 molecule.

Subject Keywords

General Energy, Physical and Theoretical Chemistry, Electronic, Optical and Magnetic Materials, Surfaces, Coatings and Films

URI

https://hdl.handle.net/11511/64344

Journal

JOURNAL OF PHYSICAL CHEMISTRY C

DOI

https://doi.org/10.1021/acs.jpcc.6b06131

Collections

Department of Chemical Engineering, Article

Suggestions

OpenMETU
Core

Effect of molecular and electronic structure on the light-harvesting properties of dye sensitizers Mete, E.; Üner, Deniz; Cakmak, M.; Gulseren, O.; Ellialtoglu, S. (American Chemical Society (ACS), 2007-05-24) The systematic trends in structural and electronic properties of perylenediimide (PDI)-derived dye molecules have been investigated by DFT calculations based on the projector-augmented wave (PAW) method including gradient-corrected exchange-correlation effects. Time-dependent density functional theory (TDDFT) calculations have been performed to study the visible absorbance activity of these complexes. The effect of different ligands and halogen atoms attached to PDI were studied to characterize the light-ha...
Revealing Laser Crystallization Mechanism of Silicon Thin Films via Pulsed IR Lasers Çlnar, Kamil; Yeşil, Cihan; Bek, Alpan (American Chemical Society (ACS), 2020-01-01) Pulsed laser absorption-mediated explosive crystallization of silicon films has extensively been studied using microscopy techniques on single laser pulse-irradiated regions in the literature. In this work, we experimentally demonstrate and theoretically explain in detail the use of slow quenching regime for laser crystallization mediated by highly overlapping pulses. Increasing the use of Si in thin film transistors and photovoltaic applications drives researchers to find cost-effective and efficient ways ...
Understanding the Dielectric Properties of Heat-Treated Carbon Nanofibers at Terahertz Frequencies: a New Perspective on the Catalytic Activity of Structured Carbonaceous Materials Parrott, Edward P. J.; Zeitler, J. Axel; McGregor, James; Oei, Shu-Pei; Ünalan, Hüsnü Emrah; Tan, Swee-Ching; Milne, William I.; Tessonnier, Jean-Philippe; Schloegl, Robert; Gladden, Lynn F. (American Chemical Society (ACS), 2009-06-18) Terahertz time domain spectroscopy (THz-TDS) has been used to study the electrical and optical properties of a series of carbon nanofibers (CNFs) that have undergone different heat treatments. The high-temperature heat-treated (HHT) sample displayed increased absorption and real refractive indices across the range 0.3-3.5 THz when compared to the low-temperature heat-treated (LHT) and pyrolitically stripped (PS) samples. The experimental results were fitted by using a Drude-Lorentz model and an effective me...
Interaction of BrPDI, BrGly, and BrAsp with the Rutile TiO2(110) Surface for Photovoltaic and Photocatalytic Applications: A First-Principles Study Cakir, D.; GÜLSEREN, Oğuz; METE, ERSEN; Ellialtıoğlu, Süleyman Şinasi (American Chemical Society (ACS), 2011-05-12) The adsorption of perylenediimide (PDI)-based dye compounds (BrPDI, BrGly, and BrAsp) on the defect-free unreconstructed (UR) rutile TiO2(110) surface has been studied using total energy pseudopotential calculations based on density functional theory. All dye molecules form moderate chemical bonds with the defect-free UR rutile (110) surface in the most stable adsorption configurations. Electronic structure analysis reveals that HOMO and LUMO levels of the adsorbed dye molecules appear within the band gap a...
Balancing hydrophobic and hydrophilic forces at the Water/Vapor interface: Surface structure of soluble alcohol monolayers Can, Suleyman Z.; Mago, Deesha D.; Esentürk, Okan; Walker, Robert A. (American Chemical Society (ACS), 2007-06-28) Surface tension and surface specific vibrational techniques were used to study the structure of soluble alcohol monolayers adsorbed to the air/water interface. Surface tension measurements were used to determine terminal monolayer coverages of different alcohol isomers whereas the surface specific vibrational sum frequency generation probed the interfacial structure and organization. The alcohols studied ranged from heptanols to dodecanols with constitutional isomers having the -OH group in the 1, 2, 3, and...

Citation Formats

D. Duzenli, “A Comparative Density Functional Study of Hydrogen Peroxide Adsorption and Activation on the Graphene Surface Doped with N, B, S, Pd, Pt, Au, Ag, and Cu Atoms,” JOURNAL OF PHYSICAL CHEMISTRY C, pp. 20149–20157, 2016, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/64344.