期刊
COMPUTATIONAL AND THEORETICAL CHEMISTRY
卷 1217, 期 -, 页码 -出版社
ELSEVIER
DOI: 10.1016/j.comptc.2022.113907
关键词
DFT; Hydrogen Adsorption; Metal Cluster; Doping; Renewable Energy Source
资金
- University Grants Commission (UGC) India [201610105329]
- Department of Science and Technology, India [SR/FST/PSI-217/2016]
In this study, hydrogen adsorption and dissociation on Mg-4 and NiMg3 clusters were investigated using the DFT method, revealing that Ni doping significantly enhances hydrogen physisorption on the clusters. The NiMg3 cluster can adsorb more H-2 molecules compared to Mg-4, with a lower H-2 desorption energy observed on NiMg3 clusters.
Hydrogen adsorption and dissociation on Mg-4 and NiMg3 clusters are studied using DFT method. Physisorption of hydrogen molecule on Mg-4 is extremely weak, which however significantly strengthens on Ni doped Mg-4 cluster. Following the physisorption mechanism, NiMg3 cluster can adsorb three H-2 molecules at most and the cluster geometry plays an important role here. On the other hand, physisorption followed by chemisorption facilitates the growth of hydrogen adsorption process in both Mg-4 and NiMg3 clusters. Further, dissociation and diffusion of H-2 become more favourable on Ni doped Mg-4 cluster resulting in a larger number of H-2 adsorbed on NiMg3 compared to that on Mg-4. NiMg3 is found to exhibit practically attainable H-2 desorption energies lower than those for bare Mg-4 clusters.
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