A theoretical study on the CO2 methanation over Ni5/AC catalysts by means of density functional theory. Part I: Adsorption and activation stages

Hue Van Thi Minh, Lan Phung Thi, Ha Nguyen Thi Thu, Cam Le Minh, Ha Nguyen Ngoc

Abstract


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.

Keywords


CO2; adsorption; cluster; nickel; AC

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References


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DOI: https://doi.org/10.51316/jca.2020.006

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