chemical catalysts simulating apparatus and method for simulating chemical catalysts

摘要

Disclosed are an electronic device for computationally simulating a catalyst and a method for computationally simulating a catalyst using the same. The method comprises the steps of: receiving first information related to a first material to be computationally simulated as a catalyst; modeling an atomic structure of the first material based on the received first information; Receiving second information related to a chemical reaction to act on, calculating the activity of the first material for the chemical reaction based on the second information and the modeled atomic structure of the first material, the second Calculating the stability of the first material with respect to the chemical reaction based on the information and the atomic structure of the modeled first material, and the atomic structure of the modeled first material, data related to the activity of the first material and displaying at least one of data related to the stability of the first material.