SARS-CoV-2 is the causative agent of COVID-19, which is a global pandemic. SARS-CoV-2 is transmitted rapidly via contaminated surfaces and aerosols, emphasizing the importance of environmental disinfection to block the spread of virus. Ultraviolet C radiation and chemical compounds are effective for SARS-CoV-2 disinfection, but can only be applied in the absence of humans due to their toxicities. Therefore, development of disinfectants that can be applied in working spaces without evacuating people is needed. Here we showed that TiO₂-mediated photocatalytic reaction inactivates SARS-CoV-2 in a time-dependent manner and decreases its infectivity by 99.9% after 20 min and 120 min of treatment in aerosol and liquid, respectively. The mechanistic effects of TiO₂ photocatalyst on SARS-CoV-2 virion included decreased total observed virion count, increased virion size, and reduced particle surface spike structure, as determined by transmission electron microscopy. Damage to viral proteins and genome was further confirmed by western blotting and RT-qPCR, respectively. The multi-antiviral effects of TiO₂-mediated photocatalytic reaction implies universal disinfection potential for different infectious agents. Notably, TiO₂ has no adverse effects on human health, and therefore, TiO₂-induced photocatalytic reaction is suitable for disinfection of SARS-CoV-2 and other emerging infectious disease-causing agents in human habitation.

The proton conductivity maximum in doped BaZrO₃ is explained by a percolation vs. many-body trapping picture using first-principles thermodynamics calculations.

The phase stability and Raman spectra of Yb ₂ O ₃ , Yb ₂ SiO ₅ and Yb ₂ Si ₂ O ₇ under hydrostatic pressure are investigated using density functional theory calculations.

Electron energy-loss near-edge structures of O-K edges of LiCoO₂ and LiFePO₄ with bonding states assigned by DFT analysis.

Perovskite-structured $\mathrm{AgNb}{\mathrm{O}}_3$ is a promising lead-free ferroelectric material that at room temperature exhibits weak ferroelectric behavior with a large polarization under an applied electric field. Here we report first-principles molecular dynamics (FPMD) simulations of monocrystalline $\mathrm{AgNb}{\mathrm{O}}_3$ over a range of temperatures to examine the microscopic polarization-switching mechanism. Polarization switching is found to occur at temperatures around 200 K and above; regardless of whether the simulations commence from the antiferroelectric Pbcm structure or ferroelectric $Pmc{2}_1$ structure, above 200 K the crystal fluctuates between the two forms. The FPMD are consistent with the coexistence of the two phases at room temperature, which can explain the mixed ferroelectric/antiferroelectric behavior, such as double P-E hysteresis loops, observed experimentally.