Publications by authors named "Elham Moharramzadeh Goliaei"

It is well known from experimental results that a single atom of cobalt supported on g-CN is an efficient photocatalyst for the reduction of CO to CO, with a better photocatalytic activity than g-CN. In this work, we investigate the performance as catalysts for the CO reduction of single atoms of cobalt and CoO clusters supported on graphitic carbon nitride (g-CN). Employing density functional theory plus Hubbard (DFT + ) calculations, we investigate in detail the reduction mechanisms to CO and HCOOH for the first time.

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We investigate the suitability as oxygen reduction reaction (ORR) catalysts of AgAu clusters supported by nitrogen-doped graphene (N-graphene) sheets with two different nitrogen contents (3.61% and 8.43%), as well as TiO(101) monolayers, using post-DFT methods.

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Understanding the physical and chemical properties of viral infections at molecular scales is a major challenge for the scientific community more so with the outbreak of global pandemics. There is currently a lot of effort being placed in identifying molecules that could act as putative drugs or blockers of viral molecules. In this work, we computationally explore the importance in antiviral activity of a less studied class of molecules, namely surfactants.

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