Webpage of Kenji Iida

Research Topic

Various chemical phenomena occur at the interfaces between heterogeneous materials. To investigate these complex systems, we have developed original theoretical approaches based on quantum and statistical mechanics. Using our theoretical and computational methods, we have elucidated chemical phenomena in solution and the response mechanisms of heterogeneous nanomaterials to light and voltage bias through massively parallel calculations.

Currently, we are extending our method to investigate photo- and electrocatalysis, applying it to elucidate the role of electric double layers in electrocatalytic reactions. We also collaborate with experimental researchers to design novel functional nanomaterials and catalysts.

Photoexcitation of Heterostructure

[Publication list: 12-15, 19-25, 27, 28, 33, 34]

The optical responses of various nanostructures have 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 these optical responses. 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).

Heterogeneous Interface under Electrode Potential

[Publication list: 9, 11, 16-18, 26, 29, 35]

We have developed an original theoretical method for investigating electrode systems and elucidated the electronic structure change inherent in nanointerfaces under bias voltage, which induces electronic charging and generates an electric field from a gate electrode. Currently, we are investigating the role of electric double layers (EDL) at interfaces between heterogeneous materials and electrolyte solutions in electrocatalytic reactions using our approach combining SALMON with 3D-RISM theory.

Catal. Sci. Tech., 15, 3550 (2025).

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).