Potential of Copper-doped nanotubes as catalysts for SO2 oxidation

• Published in: Materials science & engineering. B, Solid-state materials for advanced technology Vol. 288; p. 116192
• Main Authors: Sharif, Hayder, AbdulAmeer, Sabah Auda, Bashar, Bashar S., Talib, Suhair Hussein, Khalaf, Sabreen Ali, Hadrawi, Salema K., Vajafi, Meysam
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.02.2023
• Subjects: Mechanism; Nanocatalyst; Oxidation; Reaction step; SO2; Theoretical chemistry; Nanocatalyst; Oxidation; Theoretical chemistry; Mechanism; SO2; Reaction step
• ISSN: 0921-5107; 1873-4944
• DOI: 10.1016/j.mseb.2022.116192

•Cu-CNT (7, 0) and Cu-BNNT (7, 0) handled SO2 oxidation via ER and LH mechanisms.•In ER and LH pathways two and one SO3 molecules released, respectively.•High potential of Cu-CNT (7, 0) and Cu-BNNT (7, 0) to SO2 oxidation was proved.•Systematic picture to design of novel metal-doped nano-catalysts was presented. The SO2 oxidation by using of the Cu-carbon nanotube and Cu-borne nitride nanotube is investigated by LH and ER mechanisms. The Eformation values of CNT (7, 0), BNNT (7, 0), Cu-CNT (7, 0) and Cu-BNNT (7, 0) are negative and so the CNT (7, 0), BNNT (7, 0), Cu-CNT (7, 0) and Cu-BNNT (7, 0) are stable structures, from thermodynamic viewpoint. Based on abilities of Cu-CNT and Cu-BNNT, SO2 is joined to Cu-surface-O2* to produce intermediate. The cis-Cu-surface-O-SO2-O* in ER is more stable than corresponding complex in LH. Results indicated that the most stable complexes of O2, SO2 and SO3 species have lower EHLG values than other corresponding complexes, significantly. The ER pathway can be considered to oxidize of SO2 molecule via Cu-CNT and Cu-BNNT surfaces. The ER pathway is recommended pathway to creation of primary SO3 molecule as main step in SO2 oxidation (SO2 + Cu-surface-O2* → SO3 + Cu-surface-O*). Finally, the Cu-CNT and Cu-BNNT can catalyze oxidation of SO2, efficiently.