Functions of environmental remediation materials are characterized by a common keyword "the surface and interface phenomena".
The materials design is, therefore, feasible if one reaches unified understanding of the common problem.
However, it is extremely difficult to reveal the detailed mechanism of chemical reactions on surfaces or interfaces because they are usually accompanied by complicated processes such as carrier transfer or intermediate formation. Hence, one must focus on the property of interest and construct a concise model which includes the crucial essence of the phenomenon.
Combination of such a model with first-principles calculations can offer a concept of "first-principles modeling" which enable us to remove minor factors and clarify the key mechanism of the complex phenomena.

Our main objective is to predict better materials based on the knowledge acquired by the theoretical study. We are going to accelerate the materials development by repeating prediction and validation processes in tight collaborations with experimentalists.