Zobrazeno 1 - 10
of 20
pro vyhledávání: '"Ilker Demiroglu"'
Publikováno v:
Physical chemistry, chemical physics
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 sho
Publikováno v:
Journal of physics : condensed matter
High-performance rechargeable batteries are becoming very important for high-end technologies with their ever increasing application areas. Hence, improving the performance of such batteries has become the main bottleneck to transferring high-end tec
Publikováno v:
The journal of physical chemistry letters
Journal of Physical Chemistry Letters
Journal of Physical Chemistry Letters
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 ener
Autor:
Cem Sevik, Álvaro Vázquez-Mayagoitia, Ilker Demiroglu, Yenal Karaaslan, Tuğbey Kocabaş, Murat Keçeli
Publikováno v:
The journal of physical chemistry: C : nanomaterials and interfaces
Direct experimental measurement of thermal expansion coefficient without substrate effects is a challenging task for two-dimensional (2D) materials, and its accurate estimation with large-scale ab initio molecular dynamics is computationally very exp
Autor:
Ilker Demiroglu, Cem Sevik
Publikováno v:
Physical review B
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
Publikováno v:
The journal of physical chemistry: C : nanomaterials and interfaces
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, sul
Autor:
Ziyou Li, Jun Yuan, Roy L. Johnston, Ilker Demiroglu, Tian-E Fan, Laurent Piccolo, Tundong Liu
Publikováno v:
Faraday Discussions
Faraday Discussions, Royal Society of Chemistry, 2018, 208 (---), pp.53-66. ⟨10.1039/c7fd00213k⟩
Faraday Discussions, Royal Society of Chemistry, 2018, 208 (---), pp.53-66. ⟨10.1039/c7fd00213k⟩
WOS: 000444554700003
PubMed ID: 29796531
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-
PubMed ID: 29796531
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-
Publikováno v:
Phys. Chem. Chem. Phys.. 19:27090-27098
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) ca
WOS: 000459948900037
Using first-principles calculations, 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
Using first-principles calculations, 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
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6312a6595b70b58b94e79e51c5709aa2
https://hdl.handle.net/11421/21370
https://hdl.handle.net/11421/21370
Publikováno v:
Catalysis science and Technology
Catalysis science and Technology, Royal Chemical Society of Chemistry, 2016, 6, pp.6916-6931. ⟨10.1039/C6CY01107A⟩
Catalysis science and Technology, Royal Chemical Society of Chemistry, 2016, 6, pp.6916-6931. ⟨10.1039/C6CY01107A⟩
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 w