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In this work, we studied computationally the adsorption of methyl‐thiol molecules (SCH3) on a Au55 nanoparticle (NP) using spin‐polarized density functional theory (DFT) calculations within the generalized gradient approximation (GGA) as implemented in the SIESTA code ([]). Different conformations of SCH3 –Au55 system and SCH3 rotations were considered for the adsorption sites. We examined which...
Adsorption energies of hydrogen atoms on Pt were investigated by all‐electron density functional calculations using numeric atom‐centered orbital basis sets. The all‐electron calculations gave lower predicted adsorption energies for hydrogen atoms than pseudopotential calculations. Size effects were considered by comparing adsorption on bulk surfaces and nanoparticles. How size affects catalytic activity...
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