Publications by authors named "Marionir M C B Neto"
Article Synopsis
- - Copper is unique in its ability to reduce carbon dioxide beyond carbon monoxide and formic acid, with substitutional doping in nanoclusters promising to improve its catalytic performance.
- - This study examines cobalt doping in copper nanoclusters using advanced computational methods, revealing that substituting a copper atom with cobalt significantly alters the electronic properties of the material.
- - The presence of cobalt enhances the adsorption strength of reaction intermediates, promotes the formation of more valuable products like methane and methanol, and reduces the risk of catalyst poisoning, although it may also increase hydrogen production in competing reactions.
Electrocatalytically reducing CO2 into value-added products is a challenging but promising process. Catalysts have been proposed to reduce the potential necessary for the reaction to occur, among which single-atom alloys (SAAs) are particularly promising. Here, we employ density functional theory calculations and the computational electrode model to predict whether silver-based SAAs have the potential to be effective electrocatalysts to convert CO2 into C1 products.
View Article and Find Full Text PDFSeveral chemical reactions with commercial and environmental importance can benefit from the development of more active or selective heterogeneous catalysts. Particularly, those catalyzed by metallic surfaces are usually impacted by the presence of defects such as kinks and dopants. Here, we employed density functional theory calculations within van der Waals correction to investigate the effects of single-atom Rh-dopants in the adsorption properties of OH and CO on stepped Ag(211) surfaces.
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