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In this study, the performances of Zn-doped nanotubes and Zn-doped nanocages to delivery of Triazavirin as drugs of Coronavirus disease is examined. The ΔGadsorption and recovery time for complexes of Triazavirin with Zn-C48, Zn-Si48, Zn-CNT (5, 0) and Zn-SiNT (5, 0) are calculated by theoretical methods. The ΔGadsorption of complexes of b, d, f, h including the Triazavirin-Zn-C48, Triazavirin-Zn-Si48, Triazavirin-Zn-CNT (5, 0) and Triazavirin-Zn-SiNT (5, 0) in water are -3.46, -3.61, -4.28 and -4.40 eV, respectively. The τ of complexes of b, d, f, h including the Triazavirin-Zn-C48, Triazavirin-Zn-Si48, Triazavirin-Zn-CNT (5, 0) and Triazavirin-Zn-SiNT (5, 0) in water are 55.16, 58.52, 62.06 and 67.07 s respectively. Finally, the Zn-SiNT (5, 0) and Zn-CNT (5, 0) have high potential to Triazavirin delivery and these nano-structures can propose to use as deliver of important drugs of Coronavirus disease. [ABSTRACT FROM AUTHOR]

Here, the potential of Zn doped carbon nanostructures and Zn doped silicon nanostructures to catalyze the OER and ORR processes is investigated by theoretical methods. The O*, H*, *OH, *OOH, O2 and H2O species are adsorbed on Zn-CNT(5, 0) and Zn-SiNT(5, 0). The potential-determining steps on catalysts are *OH removal and *OOH formation. The overpotential of ORR are 1.01, 0.96, 1.13 and 1.10 V, respectively. The H2O is adsorbed on Zn-C70, Zn-Si70, Zn-CNT(5, 0) and Zn-SiNT(5, 0) catalysts physically. The H2O can desorb on on Zn-C70, Zn-Si70 and Zn-CNT(5, 0) catalysts, easily. The overpotential for OER are 1.15, 1.09, 1.25 and 1.20 V, respectively. The Zn-SiNT(5, 0) catalyst has lower overpotential values than Zn-C70, Zn-Si70 and Zn-CNT(5, 0) catalysts. The Zn-SiNT(5, 0) with acceptable catalytic activity is proposed to catalyze the ORR and OER processes. [ABSTRACT FROM AUTHOR]