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Related Concept Videos

Catalysis02:50

Catalysis

The presence of a catalyst affects the rate of a chemical reaction. A catalyst is a substance that can increase the reaction rate without being consumed during the process. A basic comprehension of a catalysts’ role during chemical reactions can be understood from the concept of reaction mechanisms and energy diagrams.
Heterogeneous Catalysis01:22

Heterogeneous Catalysis

Heterogeneous catalysis involves a catalyst in a different phase from the reactants. It is a process where the catalyst and the reactants are in distinct phases, typically solid and gas or liquid.Most heterogeneous catalysts are metals, metal oxides, or acids. The list includes transition metals like iron (Fe), cobalt (Co), nickel (Ni), palladium (Pd), platinum (Pt), chromium (Cr), manganese (Mn), tungsten (W), silver (Ag), and copper (Cu). These metals possess partially vacant d orbitals that...

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Solvent-induced local environment effect in plasmonic catalysis.

Tien Le1, Bin Wang1

  • 1School of Sustainable Chemical, Biological and Materials Engineering, University of Oklahoma Norman OK 73019 USA wang_cbme@ou.edu.

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|October 26, 2023
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Summary
This summary is machine-generated.

Solvents influence plasmonic catalysis by altering interfacial charge transfer. Hydrogen bonding between solvents and reactants, like ammonia, shifts molecular orbitals, tuning catalytic activity and energy transfer pathways.

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Area of Science:

  • Surface Science
  • Catalysis
  • Computational Chemistry

Background:

  • Solvents impact metal nanoparticle surface plasmon resonance.
  • The role of solvents in manipulating interfacial charge and energy transfer in plasmonic catalysis is underexplored.

Purpose of the Study:

  • Investigate the effect of protic solvents on interfacial charge transfer in plasmonic catalysis.
  • Explore solvent manipulation of energy transfer pathways using ammonia decomposition on a ruthenium-doped copper surface as a model system.

Main Methods:

  • Density Functional Theory (DFT) calculations.
  • Delta self-consistent field (SCF) calculations.
  • Calculation of excitation energies for metal-reactant electronic transitions.

Main Results:

  • Hydrogen bonding between water and ammonia shifts molecular frontier orbitals relative to the metal Fermi level, altering charge transfer.
  • Similar effects observed with methanol and phenol, indicating solvent basicity influences excitation energy.
  • Stronger solvent basicity leads to more significant changes in excitation energy.

Conclusions:

  • Solvents can be strategically used to tune interfacial charge and energy transfer in plasmonic catalysis.
  • Understanding solvent-reactant interactions is key to controlling catalytic pathways and optimizing photon energy utilization.
  • This study provides a computational framework for designing solvent-mediated plasmonic catalytic systems.