2 results
Search Results
Now showing 1 - 2 of 2
Article Citation - WoS: 5Citation - Scopus: 4Computational Analysis of Tic3 as a High-Efficiency Anode for Calcium-Ion Batteries(Elsevier, 2024) Park, Jongee; Fatima, Syeda AfrinishA comprehensive analysis of the structural, electronic, and thermal properties of TiC3 has been conducted. The calculated thermal expansion coefficient throughout a significant portion of the temperature range leads to a negative value underscoring the material's significance. The carbon-rich polytype of titanium carbide (TiC3) is being proposed for the first time as an anode material for calcium-ion batteries (CIB). The adsorption of Ca2+ ions has been determined to be favorable, with high accommodation of guest atoms and sufficiently rapid ionic mobility. The total volume expansion for a maximum Ca2+ adsorbed TiC3 configuration is calculated to be 8.2 %, which is lower compared to other anode materials for CIBs. Through the calciation of TiC3 up to the highest Ca2+ concentration (Ca7TiC3), an exceptionally high theoretical capacity of 2236 mAh/g has been achieved. Regarding battery rate capability, the lowest diffusion barrier calculated is 0.13 eV, with a remarkably high diffusion coefficient along the corresponding pathway equal to 10-3 cm2/s, indicating the ease of Ca ion movement within the host material. Furthermore, the equilibrium distance (2.5 & Aring;) between our host and guest atoms indicates a robust interaction between them. These findings lay the groundwork for the development of high-performance anode materials for CIBs.Article Citation - WoS: 15Citation - Scopus: 17Kinetics of Co2 Capture by Carbon Dioxide Binding Organic Liquids: Experimental and Molecular Modelling Studies(Elsevier Sci Ltd, 2016) Orhan, Ozge Yuksel; Tankal, Hilal; Kayi, Hakan; Alper, ErdoganIn the scope of this work, new carbon dioxide binding organic liquids (CO(2)BOLs) were developed and kinetic parameters in terms of pseudo first-order rate constants for homogenous reaction between CO2 and CO(2)BOLs in 1-hexanol were obtained by using stopped-flow method with conductivity detection. As an amidine DBN (1,5-diazabicyclo[4.3.0]non-5-ene) and as a guanidine TBD (1,5,7-triazabicyclo[4.4.0]dec-5-ene) and BTMG (2-tert-butyl-1,1,3,3-tetramethylguanidine) were investigated. Experiments were performed by varying organic base (amidine or guanidine) weight percentage in 1-hexanol medium for a temperature range of 288-308 K. A modified termolecular reaction mechanism was used to analyse the experimental kinetic data. In addition, quantum chemical calculations by using B3LYP, MP2 and CCSD methods were performed to reveal the structural and energetic details of the single step termolecular reaction mechanism. Experimental and theoretical activation energies for these novel carbon dioxide capturing organic liquids were also unveiled. (C) 2016 Elsevier Ltd. All rights reserved.
