The reaction of aluminium clusters with water: a quantum chemical investigation

3rd International Conference on Mathematical Modeling in Physical Sciences

物理学;数学

Moc, Jerzy^1

Faculty of Chemistry, Wroclaw University, F. Joliot-Curie 14, Wroclaw

50-383, Poland^1

关键词: Adduct ion;    Aluminium clusters;    Catalytic role;    Main group metals;    O-H bond;    Quantum chemical investigation;    Quantum chemical studies;    Reaction pathways;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/574/1/012013/pdf
DOI  :  10.1088/1742-6596/574/1/012013

来源: IOP

【 摘 要 】

The reaction of charged aluminium clusters with water in the gas phase is investigated theoretically. To this end, the doublet potential energy surface for the Aln++ H2O AlnO++ H2 reaction with n=6 is explored using density functional theory. The calculated reaction pathways include the initial adduct ion formation, the O-H bond activation and H2 elimination steps, and are consistent with the recent experimental report (Ref.2). The results of the current quantum-chemical study are relevant to the issues of catalytic role of the main group metal clusters and H2 generation.