The Role of Transition Metals on CeO2 Supported for CO2 Adsorption by DFT and Machine Learning Analysis

• Published in: Industrial & engineering chemistry research Vol. 63; no. 25; pp. 11018 - 11029
• Main Authors: Mashhadimoslem, Hossein, Karimi, Peyman, Abdol, Mohammad Ali, Zanganeh, Kourosh, Shafeen, Ahmed, AlHammadi, Ali A., Elkamel, Ali
• Format: Journal Article
• Language: English
• Published: American Chemical Society 26.06.2024
• Subjects: adsorption; algorithms; carbon dioxide; catalysts; data collection; density functional theory; energy; Gibbs free energy; industry; Kinetics, Catalysis, and Reaction Engineering; prediction; temperature

Catalyst design is a field where machine learning (ML) algorithms have found many useful applications using atomistic simulation data sets. Atomistic simulation of CO2 adsorption energy using several transition metals on ceria oxide (CeO2) catalysts is the subject of our research. The density functi...