4 citations · 4 across the 3 of their papers we have counts for
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Synergy of Binary Substitutions for Improving the Cycle Performance in LiNiO2 Revealed by Ab Initio Materials Informatics
Tomohiro Yoshida, Ryo Maezono, Kenta Hongo
We explore LiNiO2-based cathode materials with two-element substitutions by an ab initio simulation based materials informatics (AIMI) approach. According to our previous study, a…
Electrochemical Properties and Crystal Structure of Li+ / H+ Cation-exchanged LiNiO2
Takahiro Toma, Ryo Maezono, Kenta Hongo
LiNiO2 has high energy density but easily reacts with moisture in the atmosphere and deteriorates. We performed qualitative and quantitative evaluations of the degraded phase of Li…
Ti interstitial flows giving rutile TiO reoxidation process enhanced in (001) surface
Tom Ichibha, Anouar Benali, Kenta Hongo +1
We revisited ab initio evaluations of the energy barriers along the possible diffusion paths of the defects in rutile TiO. By using a method carefully considering the cancellat…
Importance of vdW and long-range exchange interactions to DFT-predicted docking energies between plumbagin and cyclodextrins
Tom Ichibha, Ornin Srihakulung, Guo Chao +4
We calculated the docking energies between plumbagin and cyclodextrins, using density functional theory (DFT) with several functionals and some semi-empirical methods. Our DFT resu…
First-Principles Study of Structural Transition in LiNiO2 and High Throughput Screening for Long Life Battery
Tomohiro Yoshida, Kenta Hongo, Ryo Maezono
Herein, we performed ab initio screening to identify the best doping of LiNiO2 to achieve improved cycle performance in lithium ion batteries. The interlayer interaction that domin…
search of polymer crystals with high thermal conductivity
Keishu Utimula, Tom Ichibha, Ryo Maezono +1
Lattice thermal conductivities (LTC) for a subset of polymer crystals from the Polymer Genome Library were investigated to explore high LTC polymer systems. We employed a first-pri…