Small Systems Laboratory, Department of Mechanical Engineering, Worcester Polytechnic Institute, Worcester, MA 01609, USA.
Applied and Environmental Virology Laboratory, Department of Food Science, University of Massachusetts, Amherst, MA 01003, USA.
Int J Mol Sci. 2020 Jul 23;21(15):5211. doi: 10.3390/ijms21155211.
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 (HO) 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 HO molecule on pristine and metal (Pt, Pd, Ni, Cu, Rh, or Ru) decorated SWCNTs. Although the single HO 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 HO adsorption. Furthermore, we discovered through calculations that Pt- and Cu-decorated SWNCT-HO systems show high potential for filters for virus removal and inactivation with a very long shelf-life (2.2 × 10 and 1.9 × 10 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.
由于 SARS-CoV-2 在全球范围内迅速传播，采取适当的应对和保护措施来对抗这种病毒是一项至关重要且尚未满足的任务。促进活性氧物质（ROS）如过氧化物的分子对许多病毒都有危害，包括冠状病毒。在本文中，我们评估了金属修饰的单壁碳纳米管（SWCNTs）对过氧化氢（HO）的吸附能力，以期设计用于病毒灭活的表面。我们采用基于密度泛函理论（DFT）的第一性原理方法，研究了单个 HO 分子在原始和金属（Pt、Pd、Ni、Cu、Rh 或 Ru）修饰的 SWCNTs 上的捕获情况。尽管单个 HO 分子在原始 SWCNT 上的吸附较弱，但通过利用金属功能化的 SWCNT 作为吸附剂，可以显著提高其吸附能。结果表明，Rh-SWCNT 和 Ru-SWCNT 体系在 HO 吸附方面表现出优异的性能。此外，通过计算发现，Pt 和 Cu 修饰的 SWNCT-HO 体系具有很高的病毒去除和灭活过滤器的潜力，其货架寿命非常长（分别为 2.2×10 和 1.9×10 年）。金属修饰的 SWCNTs 的强吸附和这些纳米材料的长货架寿命表明，它们是设计个人防护设备以对抗病毒的理想候选材料。
