Oxidative coupling of methane (OCM), an important catalytic reaction in natural gas utilization, has been studied by theoretical approach. The OCM using Li-doped magnesia was examined here. The kinetic parameters such as activation energy or react...
Structure Search and Property Analysis of Interfaces between LiCoO2 Cathode and Sulfide Electrolyte in Solid-State Battery via DFT-CALYPSO Method
Solid-state lithium-ion batteries (SS-LIBs) is of great interest because of its high safety and high energy density in comparison to traditional liquid electrolytes based batteries. However, there is a crucial issue about the interface resistance ...
Oxidative coupling of methane (OCM), an important catalytic reaction in natural gas utilization, has been studied by theoretical approach. The OCM using Li-doped magnesia was examined here. The kinetic parameters such as activation energy or react...
Molecular dynamics simulation of water dynamics at the water/solid interface of ceria-supported Pt clusters
TOCAT8 (The 8th Tokyo Conference on Advanced Catalytic Science a 2018年8月5日
The present work is a theoretical analysis based on density functional theory (DFT) and ab initio molecular dynamics (AIMD) simulations investigating the physical and chemical properties of H2O/Pt6/CeO2 material. Water-ceria interface exhibits inc...
NO + CO Reaction on Rh Surface: First Principle Density Functional Theory Investigation Combined with Microkinetic Analysis
ISHIKAWA, Atsushi, TATEYAMA, Yoshitaka
Pre-conference of TOCAT8 and 5th International Symposium of ICAT 2018年8月3日
In this study, the NO + CO reaction on Rh surface is studied, as this reaction is widely used as a model reaction on the NOx reduction by the three-way catalyst. Density functional theory (DFT) calculation combined with microkinetic analysis was u...
