Open AccessA theoretical study on the CO2 methanation over Ni5/AC catalysts by means of density functional theory. Part I: Adsorption and activation stages
Author(s) -
Hue Van Thi Minh,
Lan Phung Thi,
Hà Nguyễn Thị Thu,
Cam Le Minh,
Ha Nguyen Ngoc
Publication year - 2020
Publication title -
xúc tác và hấp phụ
Language(s) - English
Resource type - Journals
ISSN - 0866-7411
DOI - 10.51316/jca.2020.006
Subject(s) - adsorption , density functional theory , catalysis , chemistry , methanation , activated carbon , carbon fibers , materials science , computational chemistry , inorganic chemistry , thermodynamics , composite number , physics , organic chemistry , composite material
The adsorption and activation processes of CO2 and H2 on Ni5 catalyst supported on activated carbon (Ni5/AC) were investigated by using density functional theory at GGA-PBE/DZP level of theory and climbing image – nudged elastic band (CI-NEB) method. The adsorption energy, charges on atoms, bond orders and geometry parameters were calculated and analyzed. The most favourable adsorption configurations were determined. The results show that H2 and CO2 are chemically adsorbed on Ni5/AC. The adsorption process does not involved a transition state. CO2 is strongly activated on Ni5/AC system.