AUTHOR=Yang Yinli , Liu Sitong , Guo Kai , Chen Liang , Xu Jing , Liu Wei 

TITLE=Effective Air Purification via Pt-Decorated N3-CNT Adsorbent

JOURNAL=Frontiers in Ecology and Evolution

VOLUME=10

YEAR=2022

URL=https://www.frontiersin.org/journals/ecology-and-evolution/articles/10.3389/fevo.2022.897410

DOI=10.3389/fevo.2022.897410

ISSN=2296-701X

ABSTRACT=<p>Effectively removal of air pollutants using adsorbents is one of the most important methods to purify the air. In this work, we proposed for the first time that PtN<sub>3</sub>-CNT is an effective adsorbent for air purification. Its air purification performance was studied by calculating the adsorption behaviors and electronic structures of 12 gas molecules, including the main components of air (N<sub>2</sub>, O<sub>2</sub>, H<sub>2</sub>O, CO<sub>2</sub>) and the most common air pollutants (NO, NO<sub>2</sub>, SO<sub>3</sub>, SO<sub>2</sub>, CO, O<sub>3</sub>, NH<sub>3</sub>, H<sub>2</sub>S), on the surface of PtN<sub>3</sub>-CNT using first-principles calculations. The results showed that these gases were adsorbed stably <italic>via</italic> the coordination between Pt and the coordinated atoms (C, N, O, and S atoms) in the gas molecules, and the adsorption energies vary in the range of −0.81∼−4.28 eV. The obvious chemical interactions between PtN<sub>3</sub>-CNT and the adsorbed gas molecules are mainly determined by the apparent overlaps between the Pt <italic>5d</italic> orbitals and the outmost <italic>p</italic> orbitals of the coordination atoms. PtN<sub>3</sub>-CNT has strong adsorption capacity for the toxic gas molecules, while relatively weaker adsorption performance for the main components of the air except oxygen. The recovery time of each adsorbed molecule calculated at different temperatures showed that, CO<sub>2</sub>, H<sub>2</sub>O, and N<sub>2</sub> can be desorbed gradually at 298∼498 K, while the toxic gases are always adsorbed stably on the surface of PtN<sub>3</sub>-CNT. Considering the excellent thermal stability of PtN<sub>3</sub>-CNT at up to 1000 K proved by AIMD, PtN<sub>3</sub>-CNT is very suitable to act as an adsorbent to remove toxic gases to achieve the purpose of air purification. Our findings in this report would be beneficial for exploiting possible carbon-based air purification adsorbents with excellent adsorbing ability and good recovery performance.</p>