Density Functional Theory Study: Interactions of Lithium-Montmorillonite with Poly(Ethylene Oxide) as Preliminary Investigation of Lithium Polymer Conductivity

Autor:	Triati Dewi Kencana Wungu, Ahmad H. Lubis, Nugraha, Hermawan Kresno Dipojono, Muhammad Naufal Lintangpradipto
Rok vydání:	2014
Předmět:	Materials science Ethylene oxide Inorganic chemistry General Engineering Oxide chemistry.chemical_element Conductivity chemistry.chemical_compound Adsorption chemistry Physisorption Potential energy surface Physical chemistry Lithium Density functional theory
Zdroj:	Advanced Materials Research. 893:790-793
ISSN:	1662-8985
Popis:	In this study, the interactions between poly (ethylene oxide) (PEO) and lithium-montmorillonite (LiMMT) have been investigated using density functional theory (DFT) calculation. The results of calculations show that the adsorption process of PEO on the LiMMT surface is physisorption with adsorption energy of -0.063 eV. This observation is consistent with the results of our calculations on PES (Potential Energy Surface) and PEC (Potential Energy Curve). The formation of space between PEO and LiMMT are found in range of 3.4 - 4.2 Å which are in good agreement with experimental results.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::5f09fe66f15818f20d81f8f3164af662 https://doi.org/10.4028/www.scientific.net/amr.893.790 Zobrazit plný text záznamu