Web page of Kenji Iida

Research Topic

Various chemical phenomena are caused by interfaces between heterogeneous materials. We have developed original theoretical approaches based on quantum and statistical mechanics, and thereon massively parallel calculations have been carried out for investigating heterogeneous systems consisting with nanomaterials. Our theoretical approaches have been applied to elucidate the mechanism of chemical reactions in solution and the response mechanism of heterogeneous nanomaterials to light and voltage bias.

Currently, we develop theoretical methods for investigating the mechanism of photo- and electrode-catalytic reactions and collaborate with experimental researchers for designing novel functional materials and catalysts.

Photoexcitation of Heterostructure

[Publication list: 12-15, 19-25, 27, 28, 33]

The optical response of various nanostructures has been studied using a computational program SALMON. We have analyzed photoexcited electron dynamics using original formulas and revealed the role of the interface region in the optical response. The computational approach has been combined with the statistical mechanical theory for molecular liquids (3D-RISM theory). The developed approach is applied to photoexcitation of nanomaterials in a solution.

npj. Comput. Mater., 6, 5, (2020).

J. Phys. Chem. A, 118, 11317, (2014).

J. Phys. Chem. C, 126, 7492 (2022).

Electronic Structure under Bias Voltage

[Publication list: 9, 11, 16-18, 26, 29]

We have developed an original theoretical method for investigating electrode systems. We have elucidated the electronic structure change inherent in nanointerface systems by applying bias voltage, which causes the electronic charging and generates the electric field from a gate electrode. We further study an electric double layer (EDL) between a heterogeneous material and an electrolyte solution using an original approach where SALMON is combined with 3D-RISM theory.

J. Phys. Chem. C, 126, 7492 (2022).

Chem Lett., 49, 1117 (2020).

Chemical Process in Solution

[Publication list: 1-8, 10]

Chemical phenomena in solution have been studied using the RISM-SCF theory. We have further extended the RISM theory to investigate solvation dynamics near a solid-liquid interface by combining it with the diffusion equation and the linear response theory.

J. Phys. Chem. B, 116, 2244-2248 (2012).