Reversible work transition state theory: application to dissociative adsorption of hydrogen

Surface Science

Volumn 324, Issue 2-3, 1995, Pages 305-337

  Mills, Gregory ^a   Jónsson, Hannes ^a   Schenter, Gregory K ^b  

^a UNIVERSITY OF WASHINGTON   (United States)

^b PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

Author keywords

Adsorption kinetics; Chemisorption; Computer simulations; Equilibrium thermodynamics and statistical mechanics; Models of surface chemical reactions

Indexed keywords

CALCULATIONS; CHEMISORPTION; COMPUTER SIMULATION; DEGREES OF FREEDOM (MECHANICS); DESORPTION; FREE ENERGY; HYDROGEN; MATHEMATICAL MODELS; REACTION KINETICS; STATISTICAL MECHANICS; SURFACES; THERMODYNAMICS;

ADSORPTION KINETICS; DISSOCIATIVE ADSORPTION; DISSOCIATIVE STICKING PROBABILITY; FREE ENERGY BARRIER; HYPERPLANE CONSTRAINT; REVERSIBLE WORK TRANSITION STATE THEORY;

ADSORPTION;

EID: 0029254909     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/0039-6028(94)00731-4     Document Type: Article

References (60)

1. The dynamics of H2 dissociation on Cu and Ni surfaces. Mixed quantum-classical studies with all degrees of freedom
2. Energy requirements for the dissociative adsorption of hydrogen on Cu(110)
3. A Monte Carlo method for determining free-energy differences and transition state theory rate constants
4. Reversible work based quantum transition state theory
5. The quantum simulation of hydrogen in metals
6. Transition State Theory
7. Recent Developments in the Theory of Surface Diffusion
8. Statistical theories of chemical reactions. Distributions in the transition region
9. Calculation of the Rate of Elementary Association Reactions
10. Feynman path integral formulation of quantum mechanical transition-state theory