Hyundai Motor Company

Kia Corporation

Yonsei University

Byungchan Han

Kyungju Nam

Seunghyo Noh

Hoje Chun

A method for predicting a molecular structure includes: preparing a learning data set including first learning data including an eigenvector value and a quantum mechanics calculation value for a monoatomic and molecular structural model, a bulk structural model, a slab structural model, and a nanoparticle structural model of a material including a plurality of elements; learning an artificial neural network using the learning data set to obtain a potential value; and predicting a molecular structure of another material by using the potential value.

Method for predicting a molecular structure

Disclosed is a method of manufacturing a ternary catalyst for an oxygen reduction reaction. The method may include constructing a database including catalytic activity of oxygen reduction reaction (ORR) of PtFeCu nanoparticles using machine-learning-based neural network potential (NNP), determining thermodynamically stable PtFeCu nanoparticles through Monte Carlo calculation, and selecting a type of the PtFeCu nanoparticles by analyzing a structure of PtFeCu nanoparticles.

Growing community of inventors

Seoul, South Korea

Byungchan Han