Journal
ACS CATALYSIS
Volume 7, Issue 3, Pages 1955-1959Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acscatal.6b03544
Keywords
DFT; H-2 production; formic acid; formate anion; anionic promoter; electric field-dipole interaction
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Funding
- National Nature Science Foundation of China [21133004, 21373167, 21573178]
- Fundamental Research Funds for the Central Universities [20720160046]
- ARCUS/RhOne-Alpes/Chine project Biophysique des Systemes Vivants, Chimie Verte, Bioressources Et Depollution
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Hydrogen evolution by the catalytic decomposition of formic acid in solution is a key reaction for hydrogen storage for which palladium is one of the most efficient catalysts. Based on density functional theory (DFT) computations, we explain why the presence of an anionic promoter renders palladium more active and more selective for formic acid dehydrogenation. The promotion is well-captured by modeling the anion by a negatively charged surface. This promotional effect can be traced back to the modulation of the electric field at the catalyst surface, with a strongly contrasted action on the energy of the various species along the competing pathways through the electrostatic interaction between the electric field and the reaction kinetics and selectivity are markedly improved. This opens the door to promoters. surface dipole moment. As a result, both the a rational design of catalytic systems using
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