Open AccessAn investigation on the structures of Sc2B8 clusters by a combination of the genetic algorithm and density functional theory (GA-DFT) and its CO-adsorption
Author(s) -
Thao Nguyen Minh,
Tram Nguyen Thi Ngoc,
Huong Nguyen Thi Lan,
Thanh Bui Tho
Publication year - 2021
Publication title -
xúc tác và hấp phụ
Language(s) - English
Resource type - Journals
ISSN - 0866-7411
DOI - 10.51316/jca.2021.030
Subject(s) - density functional theory , scandium , adsorption , cluster (spacecraft) , dissociation (chemistry) , molecule , genetic algorithm , materials science , boron , computational chemistry , chemical physics , algorithm , chemistry , computer science , machine learning , organic chemistry , programming language , metallurgy
The structures of Sc2B8 were investigated by a combination of genetic algorithm (GA) with PBE functional (GA-DFT). Its CO-adsorption were studied by calculations with PBE functional. Many structures include local minimum and global minimum structures were determined. The structural parameters, relative energy, energetic properties, dissociation energy were reported. Results indicated that CO molecule can be adsorbed at many positions of these clusters. Scandium doped boron cluster can be used to produce materials that can treat CO gas by adsorption method.