Combinatorial computational chemistry approach for materials design: applications in deNOx catalysis, Fischer-Tropsch synthesis, lanthanoid complex, and lithium ion secondary battery.
Computational chemistry can provide fundamental knowledge regarding various aspects of materials. While its impact in scientific research is greatly increasing, its contributions to industrially important issues are far from satisfactory. In order to realize industrial innovation by computational chemistry, a new concept "combinatorial computational chemistry" has been proposed by introducing the concept of combinatorial chemistry to computational chemistry. This combinatorial computational chemistry approach enables theoretical high-throughput screening for materials design. In this manuscript, we review the successful applications of combinatorial computational chemistry to deNO(x) catalysts, Fischer-Tropsch catalysts, lanthanoid complex catalysts, and cathodes of the lithium ion secondary battery.
Koyama
Michihisa
M
Department of Applied Chemistry, Graduate School of Engineering, Tohoku University, 6-6-11-1302 Aoba, Aramaki, Aoba-ku, Sendai 980-8579, Japan.
Tsuboi
Hideyuki
H
Endou
Akira
A
Takaba
Hiromitsu
H
Kubo
Momoji
M
Del Carpio
Carlos A
CA
Miyamoto
Akira
A
D002384:Catalysis; D020650:Combinatorial Chemistry Techniques / Q000379:methods*; D003201:Computers; D028581:Lanthanoid Series Elements / Q000737:chemistry*; D008094:Lithium / Q000737:chemistry*; D009569:Nitric Oxide / Q000737:chemistry*
D028581:Lanthanoid Series Elements; D009569:Nitric Oxide; D008094:Lithium