Potential energy surfaces for chemical reactions at solid surfaces

Barbara Jane Garrison, Deepak Srivastava

Research output: Contribution to journalArticle

53 Citations (Scopus)

Abstract

Many-body potential energy surfaces (PESs) for describing atomic interactions in gas-solid and surface reaction dynamics are reviewed in this work. Initial PESs from the 1960s-1970s were restricted to a diatomic molecule interacting with a solid surface. Since the 1980s, a multitude of many-body reactive PESs, their parameterization, and their applications have been reported in the literature. Although we mention most of the PESs in general, we have chosen to describe only those that either have had general utility or have had staying power, i.e. they have been used widely by other research groups. The potentials discussed in the most detail are the Stillinger-Weber and Tersoff Si PESs, the Brenner hydrocarbon PES, and the embedded-atom method (EAM) style potentials for metals. We conclude that although these PESs have been used successfully in large-scale computer simulations, further development is needed in many-body PESs. In particular, the development of new functional forms for multicomponent reactive systems is required.

Original languageEnglish (US)
Pages (from-to)373-394
Number of pages22
JournalAnnual Review of Physical Chemistry
Volume46
Issue number1
StatePublished - Dec 1 1995

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Potential energy surfaces
solid surfaces
Chemical reactions
chemical reactions
potential energy
atomic interactions
embedded atom method
Surface reactions
Hydrocarbons
Parameterization
diatomic molecules
parameterization
surface reactions
hydrocarbons
computerized simulation
Gases
Metals
Atoms
Molecules
Computer simulation

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry

Cite this

Garrison, Barbara Jane ; Srivastava, Deepak. / Potential energy surfaces for chemical reactions at solid surfaces. In: Annual Review of Physical Chemistry. 1995 ; Vol. 46, No. 1. pp. 373-394.
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Garrison, BJ & Srivastava, D 1995, 'Potential energy surfaces for chemical reactions at solid surfaces', Annual Review of Physical Chemistry, vol. 46, no. 1, pp. 373-394.

Potential energy surfaces for chemical reactions at solid surfaces. / Garrison, Barbara Jane; Srivastava, Deepak.

In: Annual Review of Physical Chemistry, Vol. 46, No. 1, 01.12.1995, p. 373-394.

Research output: Contribution to journalArticle

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AB - Many-body potential energy surfaces (PESs) for describing atomic interactions in gas-solid and surface reaction dynamics are reviewed in this work. Initial PESs from the 1960s-1970s were restricted to a diatomic molecule interacting with a solid surface. Since the 1980s, a multitude of many-body reactive PESs, their parameterization, and their applications have been reported in the literature. Although we mention most of the PESs in general, we have chosen to describe only those that either have had general utility or have had staying power, i.e. they have been used widely by other research groups. The potentials discussed in the most detail are the Stillinger-Weber and Tersoff Si PESs, the Brenner hydrocarbon PES, and the embedded-atom method (EAM) style potentials for metals. We conclude that although these PESs have been used successfully in large-scale computer simulations, further development is needed in many-body PESs. In particular, the development of new functional forms for multicomponent reactive systems is required.

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