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General Potential Energy Surfaces for Catalytic Processes

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S. H. Bauer

Cornell University, Department of Chemistry, Baker Laboratory, Ithaca, NY 14853-1301

J. Chem. Educ., 1999, 76 (3), p 440

DOI: 10.1021/ed076p440

Publication Date (Web): March 1, 1999

Section:

History, Education, and Documentation

Abstract

Here we argue that one may describe, in general terms, how catalysts modify reaction mechanisms by entering and leaving a conversion sequence, using potential energy surfaces that are conceptually correct. Thermochemical and kinetic constraints providing bounds that limit catalytic processes are formulated. 3-D diagrams are proposed. These clearly illustrate the basic principle that catalysts initially associate with the substrates and thus directly participate in modified conversion pathways, but are regenerated in the final step, thereby providing for a turnover number greater than unity.

Keywords (Audience):

Second-Year Undergraduate

Keywords (Domain):

Physical Chemistry

Keywords (Subject):

Catalysis

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This article has been cited by 1 ACS Journal articles (1 most recent appear below).

Energy Contour Plots: Slices through the Potential Energy Surface That Simplify Quantum Mechanical Studies of Reacting Systems
E. Goldstein , Andrew G. Leach
Journal of Chemical Education2006 83 (3), 451
- Energy Contour Plots: Slices through the Potential Energy Surface That Simplify Quantum Mechanical Studies of Reacting Systems
  E. Goldstein , Andrew G. Leach
  Journal of Chemical Education2006 83 (3), 451
  Plotting how the computed energy changes as one or two internal coordinates are varied while retaining a similar atomic arrangement simplifies the potential energy surface. This simplification makes it possible for students to reliably apply theoretical ...
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