Structures, Energetics and Reaction Mechanisms of Nitrous Oxide on Transition-Metal-Doped and -Undoped Single-Wall Carbon Nanotubes
✍ Scribed by Panvika Pannopard; Dr. Pipat Khongpracha; Dr. Chompunuch Warakulwit; Dr. Supawadee Namuangruk; Prof. Dr. Michael Probst; Prof. Dr. Jumras Limtrakul
- Publisher
- John Wiley and Sons
- Year
- 2012
- Tongue
- English
- Weight
- 906 KB
- Volume
- 13
- Category
- Article
- ISSN
- 1439-4235
No coin nor oath required. For personal study only.
✦ Synopsis
Abstract
The catalytic activity of carbon nanotubes (CNTs) for the removal of greenhouse gases, like nitrous oxide (N~2~O), 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 N~2~O to N~2~. 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 N~2~O 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 N~2~O caused by the overlap between the d orbitals of the metal and the p orbitals of N~2~O.