0000000000824411

AUTHOR

Manos Mavrikakis

0000-0002-5293-5356

showing 2 related works from this author

Inside Back Cover: Boron Nitride‐supported Sub‐nanometer Pd 6 Clusters for Formic Acid Decomposition: A DFT Study (ChemCatChem 9/2017)

2017

Formic acidOrganic ChemistryInorganic chemistrychemistry.chemical_elementDecompositionCatalysisInorganic Chemistrychemistry.chemical_compoundchemistryBoron nitrideCover (algebra)NanometrePhysical and Theoretical ChemistryPalladiumChemCatChem
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Boron Nitride‐supported Sub‐nanometer Pd6 Clusters for Formic Acid Decomposition: A DFT Study

2017

A periodic, self-consistent planewave DFT study was carried out to explore the potential use of Pd6 clusters supported on a boron nitride sheet as a catalyst for the selective decomposi- tion of formic acid (HCOOH) to CO2 and H2. The competition between formate (HCOO) and carboxyl (COOH) paths on cata- lytic sites, with different proximities to the support, was stud- ied. Based on energetics alone, the reaction may mainly follow the HCOO route. Slightly lower activation energies were found at the lateral sites of the cluster as compared to top face sites. This is particularly true for the bidentate to monodentate HCOO conversion. Through comparison of results with similar studies on HCOOH d…

HydrogenFormic acidchemistry.chemical_element02 engineering and technology010402 general chemistryPhotochemistry01 natural sciencesDFTCatalysisCatalysisInorganic Chemistrychemistry.chemical_compoundCluster (physics)Boron NitrideFormatePhysical and Theoretical ChemistrySettore CHIM/02 - Chimica FisicaOrganic ChemistryModeling021001 nanoscience & nanotechnologyDecompositionSub-nanometer Cluster0104 chemical scienceschemistryBoron nitrideSettore CHIM/03 - Chimica Generale E InorganicaFormic Acid DecompositionHydrogen spillover0210 nano-technology
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