Quantum and thermal effects in<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">H</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>dissociative adsorption: Evaluation of free energy barriers in multidimensional quantum systems

G.A. Mills , Hannes Jónsson G.A. Mills , Hannes Jónsson
1994 Physical Review Letters 848 citations

Abstract

We have evaluated the sticking probability and activation energy for dissociation of ${\mathrm{H}}_{2}$ molecules on a Cu(110) surface by a reversible work formulation of quantum transition state theory. Feynman path integrals are used to describe the two hydrogen atoms and a few of the surface atoms, thereby including quantum effects such as tunneling and zero point energy, as well as thermal averaging. At a temperature below 600 K an onset of a quantum regime is observed as the activation energy drops by 30%.

Keywords

Quantum tunnellingDissociation (chemistry)QuantumPath integral formulationPhysicsPotential energy surfaceThermalMoleculePhysical chemistryQuantum mechanicsThermodynamicsChemistry

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Publication Info

Year
1994
Type
article
Volume
72
Issue
7
Pages
1124-1127
Citations
848
Access
Closed

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Cite This

G.A. Mills, Hannes Jónsson (1994). Quantum and thermal effects in<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">H</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>dissociative adsorption: Evaluation of free energy barriers in multidimensional quantum systems. Physical Review Letters , 72 (7) , 1124-1127. https://doi.org/10.1103/physrevlett.72.1124

Identifiers

DOI
10.1103/physrevlett.72.1124
PMID
10056623

Data Quality

Data completeness: 77%