Methane adsorption on the surface of metal (Fe, Ni, Pd) decorated SWCNT: A density functional theory (DFT) study

• Published in: Surface science Vol. 713; p. 121913
• Main Authors: Kalantari Fotooh, Forough, Nayeri, Maryam
• Format: Journal Article
• Language: English
• Published: Amsterdam Elsevier B.V 01.11.2021; Elsevier BV
• Subjects: Adsorption; Carbon nanotube; Decoration; Density functional theory; Iron; Magnetic properties; Metals; Methane; Nickel; Palladium; Selectivity; Single wall carbon nanotubes; Surface chemistry; System effectiveness; Transition metal; Transition metals; Carbon nanotube; Methane; Density functional theory; Transition metal; Adsorption
• ISSN: 0039-6028; 1879-2758
• DOI: 10.1016/j.susc.2021.121913

•DFT calculations were performed to study the interaction between (8,0) SWCNT and CH4.•The Nanotube were decorated with Fe, Ni and Pd transition metals.•Metal decorated SWCNT improves the adsorption property of the nanotube.•Electronic and magnetic properties of Ni and Fe -CNT changes more effectively than Pd-CNT after CH4 adsorption. Adsorption of methane gas on the catalytic systems comprising (8, 0) single walled carbon nanotube (SWCNT) decorated with transition metals (Fe, Ni, Pd) were investigated using plane-wave density functional theory. SWCNT was modified by adding these transition metals to both inside and outside the nanotube and replacing carbon atoms with them. All structures were relaxed and their structural and electronic properties were investigated before and after CH4 adsorption. The obtained results indicate that metal modified nanotubes exhibit good sensitivity and selectivity to methane. Adsorption energy results show that modifying nanotubes with Ni on the surface are more effective at adsorbing CH4 as compared to systems containing Fe and Pd atoms on the surfaces. CH4 adsorption on the surface of CNT decorated with transition metals changed both electronic and magnetic properties which show that these nanotubes are good candidate for detecting methane from the environment. [Display omitted]