Catalytic decomposition of acetylene on Fe(001): A first-principles study
- 26 August 2002
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 66 (8), 081403
- https://doi.org/10.1103/physrevb.66.081403
Abstract
The catalytic decomposition process in the initial stage of carbon nanotube (CNT) growth is investigated for the system of acetylene on the Fe(001) surface through first-principles electronic structure calculation. In its most stable configuration, the C-C bond of is lying on the hollow site along the [110] direction of the Fe(001) surface. The formation of the CH fragments accompanied by C-C bond breaking is found to be an intermediate step toward the full dissociation of molecules on Fe(001) and the whole process is exothermic.
Keywords
This publication has 20 references indexed in Scilit:
- Distinct Reaction Mechanisms in the Catalytic Oxidation of Carbon Monoxide on Rh(110): Scanning Tunneling Microscopy and Density Functional Theory StudiesPhysical Review Letters, 2001
- Theoretical Calculations of Dissociative Adsorption ofon an Ir(111) SurfacePhysical Review Letters, 2001
- Catalytic Action of Ni Atoms in the Formation of Carbon Nanotubes: A Molecular Dynamics StudyPhysical Review Letters, 2000
- Nanotube Molecular Wires as Chemical SensorsScience, 2000
- Dynamics of the Dissociative Adsorption of Methane onPhysical Review Letters, 1999
- Self-Oriented Regular Arrays of Carbon Nanotubes and Their Field Emission PropertiesScience, 1999
- CO Oxidation on Pt(111): AnAb InitioDensity Functional Theory StudyPhysical Review Letters, 1998
- Catalytic Growth of Single-Wall Carbon Nanotubes: AnAb InitioStudyPhysical Review Letters, 1997
- Storage of hydrogen in single-walled carbon nanotubesNature, 1997
- Anomalous Behavior of Ru for Catalytic Oxidation: A Theoretical Study of the Catalytic ReactionPhysical Review Letters, 1997