Ab-initio structure determination of solid catalysts based on genetic algorithm

2016 Fiscal Year Final Research Report

• Project/Area Number: 26420785
• Research Category: Grant-in-Aid for Scientific Research (C)
• Allocation Type: Multi-year Fund
• Section: 一般
• Research Field: Catalyst/Resource chemical process
• Research Institution: Japan Advanced Institute of Science and Technology
• Principal Investigator: Taniike Toshiaki 北陸先端科学技術大学院大学, 先端科学技術研究科, 准教授 (50447687)
• Project Period (FY): 2014-04-01 – 2017-03-31
• Keywords: 第一原理計算 / 遺伝的アルゴリズム / 非経験的構造決定 / 固体触媒 / ナノ触媒 / 重合触媒

Outline of Final Research Achievements

Recent advances of computers and computational chemistry have enabled realistic simulation for solid materials. Nonetheless, the uncertainty of atomic structures of non-uniform solids like catalysts has prevented empirical input of initial structures. In this study, we aimed at truly ab-initio structure determination of nanocatalysts based on a genetic algorithm for widespread structure search which was combined with density functional calculations for local geometry optimization. Programs were successfully devised for unary systems like metal clusters and binary systems like halides or oxides. We also proposed a methodology to classify structural features of metal clusters based on multivariate analyses, and explored relationships among structures, energies, and reactivities of gold clusters.

Free Research Field

化学