Investigation of the Mechanism of the Reaction between Atomic Oxygen Radical Anion and Benzene

Abstract

Abstract:The reaction mechanism between atomic oxygen radical anion and benzene has been investigated using the density functional theory (DFT). Geometries of the reactants, products, complexes, and transition states involved have been optimized at the B3LYP/6-31+G(d, p) level, and their vibrational frequencies and zero-point energies (ZPEs) have been calculated subsequently at the same level. The multichannel pathways, e.g. the H atom abstraction, oxide ion formation, H2+ transfer, and proton transfer, are confirmed by the calculated potential energy surface of this reaction. Based on the G2MP2 energies, a reasonable description has been proposed qualitatively to explain the inconsistency of previous experimental conclusions.

Preparation of Precursor of LiNi_0.5Mn_1.5O₄ with High Density by Two-Dryness Co-Precipitation Method

“…LiNi 0.5 Mn 1.5 O 4 has a good cycle performance, a higher discharge capacity and a discharge platform of 4.7v, so it has become a research focus of 5-voltage cathode materials in the field of lithium ion battery recently [1][2][3][4] . However, LiNi 0.5 Mn 1.5 O 4 prepared by common methods usually has a lower tap volume capacity [5][6][7][8][9] . HiroyuKi Ito [6] reported a continuous fabricated high-density nickel hydroxide method with which the density of product was between 1.5-1.91g/cm 3 , however the used ammonia as a complexation agent in the preparation process not only increased the cost of the preparation, but also led to environmental pollution.…”

Preparation of Precursor of Lini0.5mn1.5o4 with High Density

“…[1][2][3][4] However, LiNi 0.5 Mn 1.5 O 4 prepared by common methods usually has a lower tap volume capacity. [5][6][7][8][9] HiroyuKi Ito [6] reported a continuous fabricated high-density cobalt-manganese-doped nickel hydroxide method with which the density of product was between 1.5-1.91g/cm 3 , however the used ammonia as a complexation agent in the preparation process not only increased the cost of the preparation, but also led to environmental pollution. Research results show that the cathode material synthesized using high-density precursor has a higher tap density, a larger volume capacity and a good electrochemical performance.…”