논문 해외 국제전문학술지(SCI급) Electronic and Bonding Properties of LiMn2O4 Spinel with Different Surface Orientations and Doping Elements and Their Effects on Manganese Dissolution
- 학술지 구분 국제전문학술지(SCI급)
- 게재년월 2016-04
- 저자명 YoonKoo Lee, Jonghyun Park, and Wei Lu
- 학술지명 Journal of the Electrochemical Society
- 발행국가 해외
- 논문언어 외국어
- 전체저자수 3
- 연구분야 공학 > 기계공학
- 원문 링크 http://lu.engin.umich.edu/wp-content/uploads/sites/347/2017/12/16JESLee-eb.pdf
홈페이지논문 초록 (Abstract)
This paper investigates the effects of surface orientation and doping on the dissolution of Mn ions from LiMn2O4 structures using first principles calculations. Our aim is to understand why certain surface orientations and element dopings produce structures with lower Mn dissolution. By comparing the electronic properties and structures of systems with different surfaces and dopings, Mn dissolution mechanisms and their prevention can be better understood. Based on our calculations, Mn dissolution is strongly correlated with the electronic and bonding properties of the Mn-O bonds. Surface orientations with a larger number of Mn-O bonds and smaller bond length require more energy to break the Mn-O bonds. In addition, doping with certain elements changes the bonding state of Mn, which either prevents or aggravates Mn dissolution