Quantum and thermal effects in H[sub 2] dissociative adsorption: Evaluation of free energy barriers in multidimensional quantum systems

Journal Article · Mon Feb 14 00:00:00 EST 1994 · Physical Review Letters; (United States)

DOI:https://doi.org/10.1103/PhysRevLett.72.1124· OSTI ID:5155304

Mills, G; Jonsson, H ^[1]

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1. Department of Chemistry, BG-10, University of Washington, Seattle, Washington 98195 (United States)

We have evaluated the sticking probability and activation energy for dissociation of H[sub 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%.

• DOE Contract Number: FG06-91ER14224
• OSTI ID: 5155304
• Journal Information: Physical Review Letters; (United States), Vol. 72:7; ISSN 0031-9007
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
HYDROGEN
ADHESION
ADSORPTION
ACTIVATION ENERGY
COPPER
DISSOCIATION
FEYNMAN PATH INTEGRAL
FREE ENERGY
MANY-DIMENSIONAL CALCULATIONS
PHOTOGRAPHY
POTENTIAL ENERGY
PROBABILITY
QUANTUM MECHANICS
SIMULATION
TEMPERATURE DEPENDENCE
TEMPERATURE RANGE 0273-0400 K
TEMPERATURE RANGE 0400-1000 K
THEORETICAL DATA
TUNNEL EFFECT
DATA
ELEMENTS
ENERGY
INFORMATION
INTEGRALS
MECHANICS
METALS
NONMETALS
NUMERICAL DATA
PHYSICAL PROPERTIES
SORPTION
TEMPERATURE RANGE
THERMODYNAMIC PROPERTIES
TRANSITION ELEMENTS
400201* - Chemical & Physicochemical Properties