Dissociation of N2, NO, and CO on transition metal surfaces

Manos Mavrikakis; Lars Bruno Hansen; Jens Jørgen Mortensen; Bjørk Hammer; Jens Kehlet Nørskov

Dissociation of N2, NO, and CO on transition metal surfaces

Manos Mavrikakis, Lars Bruno Hansen, Jens Jørgen Mortensen, Bjørk Hammer, Jens Kehlet Nørskov

Department of Physics

Aalborg University

Research output: Chapter in Book/Report/Conference proceeding › Book chapter › Research › peer-review

Abstract

Using density functional theory we study the dissociation of N2, NO, and CO on transition metal surfaces. We discuss an efficient method to locate the minimum energy path and the transition state, and review recent calculations using this method to determine the transition state for dissociation of N2 on Ru(0001) and NO on Pd(111), Pd(211), and Rh(111) surfaces. We also show how steps and adsorbed alkali metal atoms can significantly decrease the dissociation barrier. Finally, trends in the properties of the transition state for N2, NO and CO dissociation on transition metals are discussed in some detail.

Original language	English
Title of host publication	Transition State Modeling for Catalysis
Publisher	American Chemical Society
Publication date	8 Apr 1999
Pages	245-258
Chapter	19
Publication status	Published - 8 Apr 1999

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abstract = " Using density functional theory we study the dissociation of N2, NO, and CO on transition metal surfaces. We discuss an efficient method to locate the minimum energy path and the transition state, and review recent calculations using this method to determine the transition state for dissociation of N2 on Ru(0001) and NO on Pd(111), Pd(211), and Rh(111) surfaces. We also show how steps and adsorbed alkali metal atoms can significantly decrease the dissociation barrier. Finally, trends in the properties of the transition state for N2, NO and CO dissociation on transition metals are discussed in some detail.",

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T1 - Dissociation of N2, NO, and CO on transition metal surfaces

AU - Mavrikakis, Manos

AU - Hansen, Lars Bruno

AU - Mortensen, Jens Jørgen

AU - Hammer, Bjørk

AU - Nørskov, Jens Kehlet

PY - 1999/4/8

Y1 - 1999/4/8

N2 - Using density functional theory we study the dissociation of N2, NO, and CO on transition metal surfaces. We discuss an efficient method to locate the minimum energy path and the transition state, and review recent calculations using this method to determine the transition state for dissociation of N2 on Ru(0001) and NO on Pd(111), Pd(211), and Rh(111) surfaces. We also show how steps and adsorbed alkali metal atoms can significantly decrease the dissociation barrier. Finally, trends in the properties of the transition state for N2, NO and CO dissociation on transition metals are discussed in some detail.

AB - Using density functional theory we study the dissociation of N2, NO, and CO on transition metal surfaces. We discuss an efficient method to locate the minimum energy path and the transition state, and review recent calculations using this method to determine the transition state for dissociation of N2 on Ru(0001) and NO on Pd(111), Pd(211), and Rh(111) surfaces. We also show how steps and adsorbed alkali metal atoms can significantly decrease the dissociation barrier. Finally, trends in the properties of the transition state for N2, NO and CO dissociation on transition metals are discussed in some detail.

M3 - Book chapter

SP - 245

EP - 258

BT - Transition State Modeling for Catalysis

PB - American Chemical Society

ER -

Dissociation of N2, NO, and CO on transition metal surfaces

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