Open AccessA theoretical study on the CO<sub>2</sub> methanation over Ni<sub>5</sub>/AC catalysts by means of density functional theory. Part II: Reaction pathways
Author(s) -
Hue Van Thi Minh,
Lan Phung Thi,
Hà Nguyễn Thị Thu,
Cam Le Minh,
Ha Nguyen Ngoc
Publication year - 2024
Publication title -
xúc tác và hấp phụ
Language(s) - English
Resource type - Journals
ISSN - 0866-7411
DOI - 10.51316/jca.2020.012
Subject(s) - methanation , density functional theory , catalysis , chemistry , methane , carbon fibers , reaction mechanism , activation energy , carbon dioxide , thermodynamics , computational chemistry , materials science , organic chemistry , physics , composite number , composite material
The methanation of carbon dioxide over Ni5 supported on activated carbon (Ni5/AC) was studied by using density functional theory and climbing image – nudged elastic band methods. A reaction diagram for the formation of methane via CO or HCOO species, which consists of 14 reaction steps was proposed. The reaction energy and activation energy for the overall steps involved in the reaction process were calculated and analyzed. Following the proposed mechanism possible carbon byproducts of the CO2 methanation reaction are CO and HCHO. Formation of these products can occur at high temperatures, but it is more thermodynamically difficult than formation of CH4. The formation of CH4 is more preferably occur via the CO pathway than the HCOO pathway.