Enhancing MgO efficiency in CO2 capture: engineered MgO/Mg(OH)2 composites with Cl-, SO42-, and PO43- additives.

The formation of a MgCO3 shell hampers CO2 capture efficiency in MgO. Our previous studies developed MgO/Mg(OH)2 composites to facilitate CO2 diffusion, improving capture efficiency. However, MgCO3 still formed along the interfaces. To tackle this issue, we engineered the MgO/Mg(OH)2 interfaces by incorporating Cl-, SO42-, and PO43- additives. Novel MgO-H2O-MgX (X = Cl-, SO42-, and PO43-) composites were synthesized to explore the role of additives in preventing MgCO3 formation. MgO-Mg(OH)2-MgCl2 nano-composites displayed enhanced CO2 adsorption and stability. This breakthrough paves the way for effective bio-inspired strategies in overcoming CO2 transport barriers in MgO-based adsorbents.

A comprehensive search for stable Pt-Pd nanoalloy configurations and their use as tunable catalysts.

Using density-functional theory, we predict stable alloy configurations (ground states) for a 1 nm Pt-Pd cuboctahedral nanoparticle across the entire composition range and demonstrate their use as tunable alloy catalysts via hydrogen-adsorption studies. Unlike previous works, we use simulated annealing with a cluster expansion Hamiltonian to perform a rapid and comprehensive search that encompasses both high and low-symmetry configurations. The ground states show Pt(core)-Pd(shell) type configurations across all compositions but with specific Pd patterns. For catalysis studies at room temperatures, the ground states are more realistic structural models than the commonly assumed random alloy configurations. Using the ground states, we reveal that the hydrogen adsorption energy increases (decreases) monotonically with at. % Pt for the {111} hollow ({100} bridge) adsorption site. Such trends are useful for designing tunable Pd-Pt nanocatalysts for the hydrogen evolution reaction.