Impact of geometry on the hydrogen storage properties of titanium carbide: a dft study on the model tic(4)h(4)

Date

2007-12-01

Author

Malcıoğlu, Osman Barış
Erkoc, Sakir

Metadata

Show full item record

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

Item Usage Stats

109
views

0
downloads

Transition metals such as titanium are known to attract (molecular) 112 in some complexes through Kubas interaction. This interaction involves coordination of sigma bonds of the 112 with the transition metal, and it is comparatively strong, allowing promising hydrogen storage applications. In this work, the impact of structural geometry on this coordination is investigated using a model titan carbide structure (TiC4H4) by performing density functional theory calculations.

Subject Keywords

Hydrogen storage, Density functional theory, Titan carbide

URI

https://hdl.handle.net/11511/33368

Journal

INTERNATIONAL JOURNAL OF MODERN PHYSICS C

DOI

https://doi.org/10.1142/s0129183107011844

Collections

Department of Physics, Article

Suggestions

OpenMETU
Core

Effect of High-Density Nanoparticles on Recrystallization and Texture Evolution in Ferritic Alloys Aydoğan Güngör, Eda; Carvajal-Nunez, Ursula; Vogel, Sven C.; Li, Meimei; Maloy, Stuart A. (MDPI AG, 2019-03-01) Ferritic alloys are important for nuclear reactor applications due to their microstructural stability, corrosion resistance, and favorable mechanical properties. Nanostructured ferritic alloys having a high density of Y-Ti-O rich nano-oxides (NOs < 5 nm) are found to be extremely stable at high temperatures up to similar to 1100 degrees C. This study serves to understand the effect of a high density of nano-particles on texture evolution and recrystallization mechanisms in ferritic alloys of 14YWT (14Cr-3W-...
Synthesis of Poly(silyne-co-hydridocarbyne) for Silicon Carbide Production NUR, YUSUF; Toppare, Levent Kamil (2013-01-01) Pre-ceramic polymers have previously been shown to be polymeric precursors to silicon carbide, diamond and diamond-like carbon. Here, we report the synthesis of a pre-ceramic polymer, poly(silyne-co-hydridocarbyne), which was electrochemically synthesized from one monomer containing both silicon and carbon in its structure. The polymer is soluble in common solvents such as CHCl3, CH2Cl2 and THF. Since the polymer contains both silyne and carbyne on its backbone, it can be easily converted to silicon carbide...
Effect of Electrodeposition Parameters on the Current Density of Hydrogen Evolution Reaction in Ni and Ni-MoS2 Composite Coatings Gueler, E. Saraloglu; KONCA, ERKAN; Karakaya, İshak (2013-04-01) Nickel composites with co-deposited insoluble, solid lubricant particles such as MoS2 have been reported to reduce friction. It is known that hydrogen evolution reaction (HER), competes with nickel deposition. The influence of the parameters and their interaction effects on the peak current density of HER during the electrodeposition of Ni and Ni-MoS2 composite coatings were studied by fractional factorial design. The parameters and their ranges studied were; MoS2 particle concentration (0-30 g/l), temperat...
Effects of pH and cobalt concentration on the properties of nickel cobalt alloy plating Başkan, Mertcan; Erdoğan, Metehan; Karakaya, İshak (null; 2016-11-01) Nickel-Cobalt alloys are among the most prominent materials due to their magnetic properties, wear resistance, thermal conductivity and electrocatalytic activities. Although nickel and/or nickel-cobalt alloys have been plated from Watts solution for a long time, today, especially for the engineering applications, nickel sulfamate based solutions are commonly preferred due to the advantages of low internal stress and high deposition rate. The properties of nickelcobalt alloy platings are directly related to ...
A density functional study on some cyclic N10 isomers Türker, Lemi (Elsevier BV, 2019-4) Polynitrogen compounds, comprising only nitrogen atoms, are rare. They are considered as promising candidates of clean (green) high energy density materials because of their high energy content and their sole decomposition product is N2. Extending the previous work which was on cyclic N8 isomers, in this study some cyclic N10 isomers having 1e4 cycles are considered within the limitations of density functional theory at the levels of B3LYP/6-311þþG(d,p) and B3LYP/cc-PVTZ. Some of the structures, includ...

Citation Formats

O. B. Malcıoğlu and S. Erkoc, “Impact of geometry on the hydrogen storage properties of titanium carbide: a dft study on the model tic(4)h(4),” INTERNATIONAL JOURNAL OF MODERN PHYSICS C, pp. 1951–1960, 2007, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/33368.