Ilker Demiroglu

Ilker Demiroglu
Eskisehir Technical University · Department of Advanced Technologies

Doctor of Philosophy

About

28
Publications
5,145
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454
Citations
Introduction
Ilker Demiroglu currently works at the Department of Advanced Technologies, Eskisehir Technical University. Ilker does research in Physical Chemistry, Materials Chemistry and Theoretical Chemistry. Their most recent publication is '10051 2017 80314 MOESM1 ESM'.
Additional affiliations
August 2014 - present
University of Birmingham
Position
  • Research Associate
May 2010 - July 2014
University of Barcelona
Position
  • PhD Student
Education
May 2010 - February 2014
University of Barcelona
Field of study
  • theoretical and computational chemistry
September 2007 - January 2010
Middle East Technical University
Field of study
  • chemistry
September 2001 - August 2007
Middle East Technical University
Field of study
  • chemistry

Publications

Publications (28)
Article
Two-dimensional Transition Metal Dichalcogenides (TMDs) possessing extraordinary physical properties at reduced dimensionality have attracted interest due to their promise in electronic and optical device applications. However, TMD monolayers can show a broad range of different properties depending on their crystal phase; for example, H phases are...
Article
Thermal expansion behavior of two-dimensional (2D) nitrides and graphene were studied by ab initio molecular dynamics (MD) simulations as well as quasiharmonic approximation (QHA). Anharmonicity of the acoustic phonon modes are related to the unusual negative thermal expansion (NTE) behavior of the nitrides. Our results also hint that direct ab ini...
Article
The surface termination of MXenes greatly determines the electrochemical properties and ion kinetics on their surfaces. So far, hydroxyl, oxygen, and fluorine-terminated MXenes have been widely studied for energy storage applications. Recently, sulfur functionalized MXene structures, which possess low diffusion barriers, have been proposed as candi...
Article
Full-text available
Two-dimensional materials have been attracting increasing interests because of their outstanding properties for Lithium-ion battery applications. In particular, a material family called MXenes (M n+1 C n , where n = 1, 2, 3) have been recently attracted immense interest in this respect due to their incomparable fast-charging properties and high cap...
Article
The structural stability of 2D transition metal dichalcogenide (TMD) formation is of particular importance for their reliable device performance in nano‐electronics and opto‐electronics. Recent observations show that the CVD‐grown TMD monolayers are likely to encounter stability problems such as cracking or fracturing when they are kept under ambie...
Article
The adsorption and diffusion of Na, K and Ca atoms on MXene/graphene heterostructures of MXene systems Sc2C(OH)2, Ti2CO2 and V2CO2 are systematically investigated by using first principles methods. We found that alkali metal intercalation is energetically favorable and thermally stable for Ti2CO2/graphene and V2CO2/graphene heterostructures but not...
Article
In this work, we demonstrated that high lithium storage capacity and fast kinetics are achieved for Ti3C2O2 by preintercalating organic molecules. As a proof-of-concept, two different quinone molecules, namely 1,4-Benzoquinone (C6H4O2) and Tetrafluoro- 1,4-benzoquinone (C6F4O2) were selected as the molecular linkers to demonstrate the feasibility o...
Article
Electrenes, atomically thin form of layered electrides, are very recent members of two-dimensional materials family. In this work, we employed first principle calculations to determine stable, exfoliatable and application promising two dimensional electrene materials among possible M2X compounds where M is group I-A metal and X is a non-metal eleme...
Article
Full-text available
To contribute to the discussion of the high activity and reactivity of Au–Pd system, we have adopted the BPGA-DFT approach to study the structural and energetic properties of medium-sized Au–Pd sub-nanometre clusters with 11–18 atoms. We have examined the structural behaviour and stability as a function of cluster size and composition. The study su...
Article
Full-text available
The relative stabilities of different chemical arrangements of Pd-Ir and Au-Rh nanoalloys (and their pure metal equivalents) are studied, for a range of compositions, for fcc truncated octahedral 38- and 79-atom nanoparticles (NPs). For the 38-atom NPs, comparisons are made of pure and alloy NPs supported on a TiO2(110) slab. The relative energies...
Article
Full-text available
The structures and surface adsorption sites of Pd-Ir nanoalloys are crucial to the understanding of their catalytic performance because they can affect the activity and selectivity of nanocatalysts. In this article, density functional theory (DFT) calculations are performed on bare Pd-Ir nanoalloys to systematically explore their stability and chem...
Article
AuRh/TiO2 nanocatalysts have proved their efficiency in several catalytic reactions. In this work, density functional theory calculations are performed to investigate the effect of the TiO2 support on the structures of fcc 38-atom and 79-atom AuRh nanoalloys and their adsorption properties towards the reactant molecules CO and O2. d-band centre ana...
Article
Full-text available
The global optimization of subnanometer Ru-Pt binary nanoalloys in the size range 2-8 atoms is systematically investigated using the Birmingham Parallel Genetic Algorithm (BPGA). The effect of size and composition on the structures, stabilities and mixing properties of Ru-Pt nanoalloys are discussed. The results revealed that the maximum mixing ten...
Article
Full-text available
Heterogeneous catalysis, which is widely used in the chemical industry, makes a great use of supported late-transition-metal nanoparticles, and bimetallic catalysts often show superior catalytic performances as compared to their single metal counterparts. In order to optimize catalyst efficiency and discover new active combinations, an atomic-level...
Article
Density functional theory calculations are performed to investigate both mixing and adsorption properties of 38-atom and 79-atom Au–Rh nanoalloys at the nanoscale. The RhcoreAushell and RhballAucup isomers are found to be energetically favourable with respect to other isomers. The adsorption strengths of reactive species such as H2, O2 and CO are f...
Article
A range of models of free standing and Ag(1 1 1)-supported stoichiometric ZnO films with coverages between 2-3 monolayers are studied using density functional calculations. Following experimental observations we focus on stoichiometric hexagonal and triangular ad-layer islands grown on top of two complete ZnO monolayers. The adlayer islands display...
Article
Full-text available
Experimentally, Ce2O3 films are used to study cerium oxide in its fully or partially reduced state, as present in many applications. We have explored the space of low energy Ce2O3 nanofilms using structure prediction and density functional calculations, yielding more than 30 distinct nanofilm structures. First, our results help to rationalize the r...
Article
We employ global optimisation to investigate how increasingly sized oxide nanoclusters can best adapt their structure to lower the system energy the when interacting with a realistic extended metal support. Specifically, we focus on the (ZnO)@Ag(111) system where experiment has shown that the infinite Ag(111)-supported ZnO monolayer limit correspon...
Article
Full-text available
Considering 105 ZnO polymorphs we use many body GW and density functional based calculations to probe how the band gap is affected by nanoporosity. Within a reasonable range of energetic stability, we predict that nanoporosity can induce band gap increases of up to ∼1.5 eV relative to wurtzite ZnO. Our results further imply that structural stabilit...
Article
We generate a wide range of hexagonal sheet-based ZnO polymorphs inspired by enumeration of their characteristic underlying nets. Evaluating the bulk and nanofilm stabilities of these structures with ab initio calculations allows for an unprecedented overview of (nano)polymorphism in wurtzite materials. We find a rich low energy nanofilm polymorphi...
Article
Here we present a structural study of pentacene (Pn) thin films on vicinal Ag(111) surfaces by He atom diffraction measurements and density functional theory (DFT) calculations supplemented with van der Waals (vdW) interactions. Our He atom diffraction results suggest initial adsorption at the step edges evidenced by initial slow specular reflectio...
Article
Full-text available
A single sheet of zinc oxide (ZnO) based on the same flat two-dimensional (2D) hexagonal topology as graphene, but with alternating neighbouring Zn and O atoms in place of carbon atoms, is studied theoretically. Following experimental studies, the adsorption of 2D-ZnO with the Ag(111) surface is investigated using density functional theory, with an...
Article
Here we present a structural study of pentacene thin films on different vicinal Ag(111) surfaces by helium atom diffraction measurements and density functional theory (DFT) calculations. Our helium atom diffraction results suggest a step flow growth mechanism evidenced by initial slow specular reflection intensity decay rate as a function of pentac...
Article
The structural profiles and electronic properties of pentacene (C$_{22}$H$_{14}$) multilayers on Ag(111) surface has been studied within the density functional theory (DFT) framework. We have performed first-principle total energy calculations based on the projector augmented wave (PAW) method to investigate the initial growth patterns of pentacene...

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