Generating H2 from a H2O molecule by catalysis using a small Al6Cu cluster
| Autor: | Chuan-Lu Yang, Mei-Shan Wang, Yanxiao Han, Kang-Ning Li, Li-Zhi Wang, Xiao-Guang Ma |
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| Rok vydání: | 2016 |
| Předmět: |
Exothermic reaction
Chemistry Mechanical Engineering Reactive intermediate Charge density 02 engineering and technology Building and Construction 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences Pollution Industrial and Manufacturing Engineering Transition state 0104 chemical sciences Catalysis General Energy Computational chemistry Cluster (physics) Molecule Physical chemistry Electrical and Electronic Engineering 0210 nano-technology Civil and Structural Engineering Hydrogen production |
| Zdroj: | Energy. 106:131-136 |
| ISSN: | 0360-5442 |
| DOI: | 10.1016/j.energy.2016.03.027 |
| Popis: | Only one H atom is extracted from a single H 2 O molecule in a usual reaction for hydrogen generation. In this study, a three-step reaction has been identified for completely extracting H 2 from H 2 O molecule with the catalysis of a small Al 6 Cu cluster, based on the first principles calculations. All the reactants, products, and transition states are determined by optimization calculation and confirmed by frequency analysis. The intrinsic reaction coordinate is also calculated to validate the reaction process. Results show that the whole reaction is an endothermic reaction. The charge distribution is used to understand the novel reaction. It is found that Al 6 Cu cluster can strongly capture H 2 O molecule and extract the H 2 molecule completely, which may present a more efficient way to generate H 2 from a single H 2 O molecule. |
| Databáze: | OpenAIRE |
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