microkinetic-toolkit 0.0.0

Python library for microkinetic analysis in catalytic chemistry.

Introduction

Microkinetic_toolkit is made to perform the microkinetic simulation based on the ab initio calculation such as density functional theory (DFT).

These codes do

• evaluation of reaction energy, reaction Gibbs energy etc. from elementary reaction string
• evaluation of reaction rate constants from above quantities
• solving the rate equation (microkinetic analysis)
• visualization of the chemica reaction network

Input

• File with elementary reactions: json, csv.

Output

• Change of the molar fraction is shown on the screen

Authors

• Atsushi Ishikawa (National Institute for Materials Science)
• Haruyuki Oda (Hitachi, Ltd.)

Document

• https://atsushi-ishikawa.github.io/microkinetic_toolkit/

Paper

• https://pubs.acs.org/doi/10.1021/acscatal.0c04104