Program

P.10 -- Poster, IWTCP-3

Date: Wednesday, 29 July 2015

Time: 08h30 - 10h00

First Principles Study on Nickel carbonophosphate Li3NiPO4CO3 for Cathode Materials of rechargeable Li-ion batteries.

Diem My Duong (1) and Takahisa Ohno (2,3)

1.Department of Physics, Hue University’s College of Education 2.Computational Materials Science Unit (CMSU), National Institute for Materials Science (NIMS) 3.Global Research Center of Nanomaterials Science for Energy and Environment (GREEN)

Lithium ion batteries (LIBs) are believed to be the best devices among many energy storage gadgets. Recently, carbonophosphate materials Li3MPO4CO3 (M = Fe, Ni, Mn, and Co) with their dominant advantages were predicted to be a new family of cathode materials replacing for the obsolete ones [1-4]. The Li3NiPO4CO3 system was chosen to be investigated because this material has good performance such as the highest energy density of all the carbonophosphate materials, cheap and less harmful to human and environment [1,2]. Based on first principles calculations, we determined the most stable spin configuration of the Ni system, calculated its crystal and electronic structures of that configuration. Despite requiring numerous computational resources, HSE06 functional is needed for investigation of Li3NiPO4CO3 properties due to the failure of the GGA+U method in the defect case. The GGA+U method cannot describe bound states appearing in the band gap of DOS in the defect case, while HSE06 succeeds. We also shown that a polaron appears simultaneously with the presence of a Li vacancy; therefore, the diffusion inside this material is considered as the diffusion of a polaron-Li vacancy complex. Employing the Nudge Elastic Band (NEB) method, we explore favourable diffusion processes with low activation barriers among the explored possible elementary processes, then combine them into the favourable diffusion pathways. [1]G. Hautier et al.: J. Mater. Chem. 21 (2011) 17147. [2]H. Chen et al.: J. Am. Chem. Soc. 134 (2012) 19619. [3] H. Chen et al.: Chem. Mater. 24 (2012) 2009. [4] D. M. Duong et al.: Appl. Phys. Express. 6 (2013) 115801.

Presenter: Dương Thị Diễm My