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Role of transition metals in a charge transfer mechanism and oxygen removal in Li1.17Ni0.17Mn0.5Co0.17O2: experimental and first-principles analysis†
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2018-07-16 00:00:00 , DOI: 10.1039/c8cp03148g Tanmay Sarkar 1, 2, 3, 4, 5 , Kunkanadu R. Prakasha 4, 5, 6, 7, 8 , Mridula Dixit Bharadwaj 1, 2, 3, 4 , Annigere S. Prakash 4, 6, 7, 8
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2018-07-16 00:00:00 , DOI: 10.1039/c8cp03148g Tanmay Sarkar 1, 2, 3, 4, 5 , Kunkanadu R. Prakasha 4, 5, 6, 7, 8 , Mridula Dixit Bharadwaj 1, 2, 3, 4 , Annigere S. Prakash 4, 6, 7, 8
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Oxygen removal from high capacity Li-rich layered oxide Li1.17Ni0.17Mn0.5Co0.17O2 affects the charge transfer process during cycling. During de-lithiation, oxygen removal takes place with the reduction in oxygen binding energy. Co substitution affects oxygen removal by shifting the O-p orbital closer to the Fermi energy. A convex hull plot is used to analyse single-phase and two-phase reactions during de-lithiation in Li1.17Ni0.17Mn0.5Co0.17O2 and Li2MnO3. Experimentally, the single-phase and two-phase reactions are identified based on the characteristics of the charge curve. In the charge transfer process more than 80% of lithium charge is transferred to oxygen in both the compounds. Effective charge and cyclic voltammetry reveal the redox centers in the compounds which help to understand the role of oxygen and transition metals in de-lithiation. A detailed explanation of oxygen removal and the charge transfer mechanism of Li1.17Ni0.17Mn0.5Co0.17O2 and Li2MnO3 is provided in the current experimental and density functional theory based study.
中文翻译：
Li 1.17 Ni 0.17 Mn 0.5 Co 0.17 O 2中过渡金属在电荷转移机理和除氧中的作用：实验和第一性原理†
从高容量的富锂层状氧化物Li 1.17 Ni 0.17 Mn 0.5 Co 0.17 O 2中除氧会影响循环过程中的电荷转移过程。在去锂化过程中，除氧会随着氧结合能的降低而发生。Co置换通过将Op轨道移近Fermi能量来影响除氧效果。使用凸包图分析Li 1.17 Ni 0.17 Mn 0.5 Co 0.17 O 2和Li 2 MnO 3脱锂过程中的单相和两相反应。实验上，根据电荷曲线的特征确定单相和两相反应。在电荷转移过程中，两种化合物中超过80％的锂电荷转移到了氧气中。有效的电荷和循环伏安法揭示了化合物中的氧化还原中心，这有助于了解氧和过渡金属在去锂化中的作用。在当前的实验和基于密度泛函理论的研究中，详细介绍了Li 1.17 Ni 0.17 Mn 0.5 Co 0.17 O 2和Li 2 MnO 3的除氧和电荷转移机理。
更新日期：2018-07-16
中文翻译：
Li 1.17 Ni 0.17 Mn 0.5 Co 0.17 O 2中过渡金属在电荷转移机理和除氧中的作用：实验和第一性原理†
从高容量的富锂层状氧化物Li 1.17 Ni 0.17 Mn 0.5 Co 0.17 O 2中除氧会影响循环过程中的电荷转移过程。在去锂化过程中，除氧会随着氧结合能的降低而发生。Co置换通过将Op轨道移近Fermi能量来影响除氧效果。使用凸包图分析Li 1.17 Ni 0.17 Mn 0.5 Co 0.17 O 2和Li 2 MnO 3脱锂过程中的单相和两相反应。实验上，根据电荷曲线的特征确定单相和两相反应。在电荷转移过程中，两种化合物中超过80％的锂电荷转移到了氧气中。有效的电荷和循环伏安法揭示了化合物中的氧化还原中心，这有助于了解氧和过渡金属在去锂化中的作用。在当前的实验和基于密度泛函理论的研究中，详细介绍了Li 1.17 Ni 0.17 Mn 0.5 Co 0.17 O 2和Li 2 MnO 3的除氧和电荷转移机理。
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