Manufacturing Method for Disordered Rocksalt-Cathode Active Material and Manufacturing Method for Cathode Material Using the Same

A method of manufacturing a disordered rocksalt-cathode active material, the method comprising:

• selecting values of x, z and k in Formula 1:
• Li0.4+xM1yM2zO2−kFk (1)
• Wherein, 0<x≤1.6, 0≤z≤1, 0≤k≤0.66, and wherein M1 is a redox center selected from the group consisting of Mn, Ni, V, Co, Fe, Ir, Cr, Ru, Mo, and
• combinations thereof, and M2 is a d0 transitional metal selected from the group consisting of Ti, Zr, V, Nb, Sn, Mo and combinations thereof;
• determining a value of y in Formula 1, wherein 0<y≤1 and (x+y+z)≤1.6, for a composition of M1 and M2 by first performing step A, then second performing step B and/or step C, and then third performing step D which are as follows:
• A. determining polaron energy barriers for the disordered rocksalt-cathode active material with y varying from more than 0 to up to 1,
• B. determining a percolation probability by using the polaron energy barriers determined in Step A and performing a Monte Carlo simulation assuming a random crystal structure for the disordered rocksalt-cathode active material, to determine a proportion of M1 that is accessible and is part of a percolating network of the disordered rocksalt-cathode active material as opposed to M1 that is inaccessible and is not part of the percolating network,
• C. determining a second percolation probability by using the polaron energy barriers determined in Step A and performing a Markov Chain Monte Carlo simulation assuming a short-range ordering of the crystal structure of the disordered rocksalt-cathode active material, to determine a proportion of M1 that is accessible and is part of a percolating network of the disordered rocksalt-cathode active material as opposed to M1 that is inaccessible and is not part of the percolating network,
• D. selecting a value of y such that a ratio of M1 defined as follows is of at least 90%:
• ratio
• ⁢
• of
• ⁢
• M
• ⁢
• 1
• =
• accessible
• ⁢
• M
• ⁢
• 1
• total
• ⁢
• M
• ⁢
• 1
• wherein total M1 is the sum of the accessible M1 and not accessible M1, and wherein a proportion of accessible M1 is obtained from step B and/or C;
• synthesizing the disordered rocksalt-cathode active material by mixing amounts of Li, M2, 0 and F as per the selected values of x, z, and k and further mixing an amount of M1 as per the selected value of y according to step D in order to obtain the disordered rocksalt-cathode active material.