Journal
CHEMPHYSCHEM
Volume 13, Issue 2, Pages 583-587Publisher
WILEY-BLACKWELL
DOI: 10.1002/cphc.201100662
Keywords
catalysis; density functional calculations; nitrous oxide; nanotubes; transition metals
Funding
- National Science and Technology Development Agency
- Thailand Research Fund
- Kasetsart University Research and Development Institute (KURDI)
- Commission on Higher Education, Ministry of Education
- Thailand Research Fund [3.C.KU/50/A.1]
- Kasetsart University
- Thai National Grid Center
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The catalytic activity of carbon nanotubes (CNTs) for the removal of greenhouse gases, like nitrous oxide (N2O), can be fine-tuned by metal doping. We modify the inert surfaces of CNTs with Sc, Ti and V transition metals in order to investigate their capability of converting N2O to N2. The stable composite catalysts of Sc-, Ti- and V-doped (5,5)single-walled carbon nanotubes (SWCNTs), along with the unmodified one were investigated by periodic DFT calculations. Without metal doping, the N2O decomposition on the bare tube proceeds over a high energy barrier (54.3 kcal?mol-1) which in the presence of active metals is reduced to 3.6, 8.0 and 10.2 kcal?mol-1 for V-, Ti- and Sc-doped (5,5)SWCNTs, respectively. The superior reactivity is a result of the facilitated electron transfer between the tube and N2O caused by the overlap between the d orbitals of the metal and the p orbitals of N2O.
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