Pt-, Rh-, Ru-, and Cu-Single-Wall Carbon Nanotubes Are Exceptional Candidates for Design of Anti-Viral Surfaces: A Theoretical Study

• Main Authors: Aref Aasi, Sadegh M Aghaei, Matthew D. Moore, Balaji Panchapakesan
• Format: Article
• Language: English
• Published: MDPI AG 2020-07-01
• Series: International Journal of Molecular Sciences
• Subjects: single wall carbon nanotubes; COVID-19; copper; nickel; palladium; platinum
• Online Access: https://www.mdpi.com/1422-0067/21/15/5211
• ISSN: 1661-6596; 1422-0067

As SARS-CoV-2 is spreading rapidly around the globe, adopting proper actions for confronting and protecting against this virus is an essential and unmet task. Reactive oxygen species (ROS) promoting molecules such as peroxides are detrimental to many viruses, including coronaviruses. In this paper, metal decorated single-wall carbon nanotubes (SWCNTs) were evaluated for hydrogen peroxide (H₂O₂) adsorption for potential use for designing viral inactivation surfaces. We employed first-principles methods based on the density functional theory (DFT) to investigate the capture of an individual H₂O₂ molecule on pristine and metal (Pt, Pd, Ni, Cu, Rh, or Ru) decorated SWCNTs. Although the single H₂O₂ molecule is weakly physisorbed on pristine SWCNT, a significant improvement on its adsorption energy was found by utilizing metal functionalized SWCNT as the adsorbent. It was revealed that Rh-SWCNT and Ru-SWCNT systems demonstrate outstanding performance for H₂O₂ adsorption. Furthermore, we discovered through calculations that Pt- and Cu-decorated SWNCT-H₂O₂ systems show high potential for filters for virus removal and inactivation with a very long shelf-life (2.2 × 10¹² and 1.9 × 10⁸ years, respectively). The strong adsorption of metal decorated SWCNTs and the long shelf-life of these nanomaterials suggest they are exceptional candidates for designing personal protection equipment against viruses.