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Hande Toffoli

Department of Physics
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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 ...
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 ...
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...
Comparative Analysis of Reactant and Product Adsorption Energies in the Selective Oxidative Coupling of Alcohols to Esters on Au(111)
Senozan, Selma; Toffoli, Hande; Karatok, Mustafa; Vovk, Evgeny I.; Shah, Asad A.; ÖZENSOY, EMRAH; Toffoli, Daniele (2016-09-01)
Gold-based heterogeneous catalysts have attracted significant attention due to their selective partial oxidation capabilities, providing promising alternatives for the traditional industrial homogeneous catalysts. In the c...
Multiscale Self-Assembly of Silicon Quantum Dots into an Anisotropic Three-Dimensional Random Network
İlday, Serim Kayacan; İlday, Fatih Ömer; Huebner, Rene; Prosa, Ty J.; Martin, Isabelle; Nogay, Gizem; Kabacelik, Ismail; Mics, Zoltan; Bonn, Mischa; Turchinovich, Dmitry; Toffoli, Hande; Toffoli, Daniele; Friedrich, David; Schmidt, Bernd; Heinig, Karl-Heinz; Turan, Raşit (American Chemical Society (ACS), 2016-03-01)
Multiscale self-assembly is ubiquitous in nature but its deliberate use to synthesize multifunctional three-dimensional materials remains rare, partly due to the notoriously difficult problem of controlling topology from a...
Active role of the support in NOx storage and reductioncatalytic systems
Tek, Mustafa; Toffoli, Hande; Toffoli, Daniele (2015-11-15)
We present first-principles density functional theory calculations of the adsorption properties of NO2 and SO2 on isolated (BaO)(n) (n = 1, 2, 4, 6, 8, 9) clusters as well as on small BaO clusters ((BaO)(n) with n = 1, 2, ...