Hande Toffoli

Department of Physics
Scopus Author ID
Polymer interfaces with carbon nanostructures: First principles density functional theory and molecular dynamics study of polyetheretherketone adsorption on graphene and nanotubes
Toraman, Gozdenur; Sert, Elif; Gulasik, Hasan; Toffolı, Danıele; Toffoli, Hande; Gürses, Ercan (2021-04-01)
The interface of polyetheretherketone (PEEK) with carbon nanotubes (CNTs) and graphene is investigated using density functional theory and molecular dynamics within the REAXFF-lg interatomic interaction framework. The depe...
Methylamine terminated molecules on Ni(111): A path to low temperature synthesis of nitrogen-doped graphene
Costantini, Roberto; Toffoli, Hande; Feng, Zhijing; Stredansky, Matus; Toffoli, Daniele; Fronzoni, Giovanna; Dri, Carlo; Comelli, Giovanni; Cvetko, Dean; Kladnik, Gregor; Bavdek, Gregor; Floreano, Luca; Morgante, Alberto; Cossaro, Albano (2020-11-01)
The thermal treatment of a monolayer of 1-naphthylmethylamine (NMA) on Ni(1 1 1) surface reveals a complex chemistry promoted by the high surface reactivity. Both the amino-terminated functional group and the naphthalene b...
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 p...
Combined effect of point defects and layer number on the adsorption of benzene and toluene on graphene
Akay, Tugce Irfan; Toffoli, Daniele; Toffoli, Hande (Elsevier BV, 2019-06-30)
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 ...
Instability of a Noncrystalline NaO2 Film in Na-O-2 Batteries: The Controversial Effect of the RuO2 Catalyst
Tovini, Mohammad Fathi; Hong, Misun; Park, Jiwon; Demirtas, Merve; Toffoli, Daniele; Toffoli, Hande; Byon, Hye Ryung; YILMAZ, EDA (American Chemical Society (ACS), 2018-08-01)
The unique electrochemical and chemical features of sodium-oxygen (Na-O-2) batteries distinguish them from the lithium- oxygen (Li-O-2) batteries. NaO2 as the main discharge product is unstable in the cell environment and ...
Ethanol dehydrogenation on the Ni-and Rh-doped Au(111) surface
Dernek, Ozan; Toffoli, Hande (2017-12-22)
Alkollerin büyük bir kısmı ortamda bulunan oksijen ile girdikleri yanma tepkimelerini neticesinde CO2 ve H2O moleküllerine dönüsürler. Bu tür yanma tepkimeleri ester, keton, karboksilik asit ve aldehitler gibi...
Effect of Platinum, Gold, and Potassium Additives on the Surface Chemistry of CdI2-Antitype Mo2C
Dernirtas, Merve; Toffoli, Hande; Toffoli, Daniele (2017-11-01)
Transition metal carbides are versatile materials for diverse industrial applications including catalysis, where their relatively low cost is very attractive. In this work, we present a rather extensive density functional ...
Molecular Dynamics Simulations of Carbon Nanotube Reinforced Polymer Composites
Toraman, Gözdenur; Konuk, Mine; Sert, Elif; Toffoli, Hande; Gülaşık, Hasan; Gürses, Ercan (2017-09-20)
Aim of this study is to investigate the elastic properties of carbon nanotube (CNT) reinforced PEEK (Poly-Ether-Ether-Ketone) composites. For this purpose, first the elastic properties of CNTs are examined at temperatures ...
Electronic properties of the boroxine-gold interface: evidence of ultra-fast charge delocalization
Toffoli, Daniele; Stredansky, Matus; Feng, Zhijing; Balducci, Gabriele; Furlan, Sara; Stener, Mauro; Toffoli, Hande; Cvetko, Dean; Kladnik, Gregor; Morgante, Alberto; Verdini, Alberto; Dri, Carlo; Comelli, Giovanni; Fronzoni, Giovanna; Cossaro, Albano (2017-05-01)
We performed a combined experimental and theoretical study of the assembly of phenylboronic acid on the Au(111) surface, which is found to lead to the formation of triphenylboroxines by spontaneous condensation of trimers ...
Structural and electronic properties of bulk and low-index surfaces of zincblende PtC
Sensoy, Mehmet Gokhan; Toffoli, Daniele; Toffoli, Hande (IOP Publishing, 2017-03-29)
Transition metal carbides have been extensively used in diverse applications over the past decade. Their versatility is in part thanks to their unique bonding, which displays a mixture of ionic, metallic and covalent chara...
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