A new approach to study combination mixture organic solvent ethylene carbonate with lithium-ion for alkali-ion battery: A density functional theory

Journal of Materials Research and Technology

Shah Khalid¹  Rabah Khenata¹  Muhammad Fawad²  Shuangxi Wang³  S. Bin Omran⁴  Junaid Khan⁴  Wenqi Huang⁵  Waqar Uddin⁶  Shafiq Ur Rehman⁷  Maaz Khan⁸  Munir Ahmad⁹ 

[1] Corresponding author.;Beijing Advanced Innovation Center for Materials Genome Engineering, School of Science, Beijing Information Science and Technology University Beijing, 100101, China;College of Physics and Optoelectronic Engineering, Shenzhen University, Nanhai Ave 3688, Shenzhen, Guangdong 518060, PR China;Department of Physics Khushal Khan Khattak University Karak 2700 Pakistan;Department of Physics, Hazara University, Mansehra 21300, Pakistan;Institute of New Energy and Materials, China University of Petroleum (Beijing), Beijing 102249, PR China;Laboratoire de Physique Quantique de la Matière et de Modélisation Mathématique (LPQ3M), Université de Mascara, Mascara, 29000, Algeria;Office of Research Innovation and Commercialization, Bahria University, Karachi Campus, Pakistan;Physics Department, Edwards College Peshawar, Pakistan;

关键词: Ethylene carbonate (EC);    Density functional theory (DFT);    Li+ ion battery;    Optimization energy;    Electron affinity;   

DOI  :  

来源: DOAJ

【 摘 要 】

Using first-principles calculations, we predicted different structures of lithium (Li) atoms with solid electrolytes (e.g., ethylene carbonate (EC)) and their coordination number (n = 3) for the first time. Additionally, we explored the unique properties of the EC absorption of the Li atom using both the equilibrium EC solvent and complex cluster of Li+. Vibrational spectral analysis confirmed that only one type of Li coordinates with EC molecules. The coordination number of EC molecules increases with decreasing minimization or optimization energy and the charge of Li ions. Due to electron affinity and ion charges, only the optimized energy investigation supports the coordination of the EC solvent, which can be calculated by Li+Bn n = 1–3, where B is the organic solvent (ethylene).

【 授权许可】

Unknown