Experimental and Computational Study Toward Identifying Active Sites of Supported SnOx Nanoparticles for Electrochemical CO2 Reduction Using Machine-Learned Interatomic Potentials.

SnOx has received great attention as an electrocatalyst for CO2 reduction reaction (CO2RR), however; it still suffers from low activity. Moreover, the atomic-level SnOx 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, CO2RR performance is enhanced by supporting SnO2 nanoparticles on two common supports, vulcan carbon and TiO2. Then, electrolysis of CO2 at various temperatures in a neutral electrolyte reveals that the application window for this catalyst is between 12 and 30 °C. Furthermore, this study introduces a machine learning interatomic potential method for the atomistic simulation to investigate SnO2 reduction and establish a correlation between SnOx structures and their CO2RR performance. In addition, selectivity is analyzed computationally with density functional theory simulations to identify the key differences between the binding energies of *H and *CO2 -, where both are correlated with the presence of oxygen on the nanoparticle surface. This study offers in-depth insights into the rational design and application of SnOx-based electrocatalysts for CO2RR.

The effect of the pyrolysis temperature and biomass type on the biocarbons characteristics.

The conversion of biomass and natural wastes into carbon-based materials for various applications such as catalysts and energy-related materials is a fascinating and sustainable approach emerged during recent years. Precursor nature and characteristics are complex, hence, their effect on the properties of resulting materials is still unclear. In this work, we have investigated the effect of different precursors and pyrolysis temperature on the properties of produced carbon materials and their potential application as negative electrode materials in Li-ion batteries. Three biomasses, lignocellulosic brewery spent grain from a local brewery, catechol-rich lignin and tannins, were selected for investigations. We show that such end-product carbon characteristic as functional and elemental composition, porosity, specific surface area, defectiveness level, and morphology strictly depend on the precursor composition, chemical structure, and pyrolysis temperature. The electrochemical characteristics of produced carbon materials correlate with the characteristics of the produced materials. A higher pyrolysis temperature is shown to be favourable for production of carbon material for the Li-ion battery application in terms of both specific capacity and long-term cycling stability.