Experimental and Computational Study Toward Identifying Active Sites of Supported SnO Nanoparticles for Electrochemical CO Reduction Using Machine-Learned Interatomic Potentials.

SnO has received great attention as an electrocatalyst for CO reduction reaction (CORR), however; it still suffers from low activity. Moreover, the atomic-level SnO structure and the nature of the active sites are still ambiguous due to the dynamism of surface structure and difficulty in structure characterization under electrochemical conditions. Herein, CORR performance is enhanced by supporting SnO nanoparticles on two common supports, vulcan carbon and TiO.

Monte Carlo simulations of simple two dimensional water-alcohol mixtures.

Simple alcohols such as methanol and ethanol, are organic chemicals that can be used to store energy, which can be used as an alternative to fossil fuels. Each alcohol has at least one hydroxyl group attached to a carbon atom of an alkyl group. They can be considered as organic derivatives of water in which one of the hydrogen atoms is replaced by an alkyl group.

Adsorption of water, methanol, and their mixtures in slit graphite pores.

The behavior of water, methanol, and water-methanol mixtures confined in narrow slit graphite pores as a function of pore size was investigated by Monte Carlo, hybrid Monte Carlo, and Molecular Dynamics simulations. Interactions were described using TIP4P/2005 for water, OPLS/2016 for methanol, and cross interactions fitted to excess water/methanol properties over the whole range of concentrations, which provide a rather accurate description of water-methanol mixtures. As expected for hydrophobic pores, whereas pure methanol is adsorbed already from the gas phase, pure water only enters the pore at pressures well beyond bulk saturation for all pore sizes considered.