Density functional theory (DFT) calculations corroborate this observation, highlighting the critical role of Pt in promoting hydrogen spillover and facilitating the hydrogenation process. The ...

density functional theory (DFT) calculations, and experiments conducted over supported bimetallic catalysts with an overall objective of developing principles for efficient design of deoxygenation ...

Can the shape of a crystal really change how well it performs in clean energy technology? A new study says yes—decisively.

"The catalyst can be used to detect harmful heavy ... Additionally, density functional theory (DFT) calculations revealed ...

Density functional theory (DFT) calculations corroborate this observation ... The atomically dispersed Pt not only mitigates catalyst poisoning by reducing the binding strength of HMF on Pd ...