Upon incorporation of the catalyst (H₂O)_n (n = 1–3) into the reaction HO₂ + HO → H₂O + ³O₂, the catalytic effects of water, water dimer, and water trimer mainly arise from the contribution of a single molecule of water vapor.

The development of advanced porous carbon-based materials is a burgeoning field, especially for CO ₂ capture and utilization.

The reactions between SO₃ and atmospheric acids are indispensable in improving the formation of aerosol particles. However, relative to those of SO₃ with organic acids, the reaction of SO₃ with inorganic acids has not received much attention. Here, we explore the atmospheric reaction between SO₃ and H₂SO₄, a typical inorganic acid, in the gas phase and at the air–water interface using quantum chemical (QC) calculations and Born–Oppenheimer molecular dynamics simulations. We also report the effect of H₂S₂O₇, the product of the reaction between SO₃ and H₂SO₄, on new particle formation (NPF) in various environments using the Atmospheric Cluster Dynamics Code (ACDC) kinetic model and QC calculations. The present findings show that the gas-phase reactions of SO₃ + H₂SO₄ without and with water molecules are both low-energy-barrier processes. With the involvement of interfacial water molecules, H₂O induced the formation of the ${\mathrm{S}}_{\mathrm{2}}{\mathrm{O}}_{\mathrm{7}}^{\mathrm{2}-}\mathrm{\cdots }{\mathrm{H}}_{\mathrm{3}}{\mathrm{O}}^{+}$ ion pair, ${\mathrm{HSO}}_{\mathrm{4}}^{-}$ mediated the formation of the ${\mathrm{HSO}}_{\mathrm{4}}^{-}\mathrm{\cdots }{\mathrm{H}}_{\mathrm{3}}{\mathrm{O}}^{+}$ ion pair, and the deprotonation of H₂S₂O₇ was observed and proceeded on the picosecond timescale. The present findings suggest the potential contribution of the SO₃–H₂SO₄ reaction to NPF and aerosol particle growth, showing that (i) although H₂S₂O₇ is easily hydrolyzed with water to form H₂SO₄, it can directly participate in H₂SO₄–NH₃-based cluster formation and can present a more obvious enhancement effect on SA–A-based cluster formation, and (ii) the formed interfacial ${\mathrm{S}}_{\mathrm{2}}{\mathrm{O}}_{\mathrm{7}}^{\mathrm{2}-}$ can attract candidate species from the gas phase to the water surface and, thus, accelerate particle growth.

During the HO₂+ NO₂reaction, hydrogen abstraction by a single water molecule not only changes the branching ratio of HONO and HNO₂formation, but also introduces different features with respect to the naked reaction, acting as a reactant that leads to the production of HNO₃.

Dissociative O ₂ is preferred on the reconstructed Cu ₂ O(111) surface thermodynamically at high coverage.

In the incorporation of the catalyst (H₂O)_n (n = 1–3) into the HO₂ + HO₂ → H₂O₂ + ³O₂ reaction, the catalytic effect of water, water dimers and water trimers is mainly derived from the contribution of a single water vapor molecule by a stepwise route.