Density functional theory study on dehydrogenation of methylcyclohexane on Ni–Pt(111)

• Published in: International journal of hydrogen energy Vol. 46; no. 1; pp. 875 - 885
• Main Authors: Mi, Chengjing, Huang, Yanping, Chen, Fengtao, Wu, Kui, Wang, Weiyan, Yang, Yunquan
• Format: Journal Article
• Language: English
• Published: Elsevier Ltd 01.01.2021
• Subjects: Dehydrogenation; Density functional theory; Methylcyclohexane; Ni–Pt; Organic liquid hydrogen carrier; Organic liquid hydrogen carrier; Density functional theory; Methylcyclohexane; Dehydrogenation; Ni–Pt
• ISSN: 0360-3199; 1879-3487
• DOI: 10.1016/j.ijhydene.2020.09.207

Methylcyclohexane is a very promising liquid organic hydrogen carrier, but its dehydrogenation mechanism on Pt-based bimetallic catalysts is not yet clear. In order to understand the catalytic dehydrogenation of methylcyclohexane on Ni–Pt(111), DFT calculations were performed and the calculation results were compared with the corresponding values on Pt(111). It is shown that because the electronegativity of Ni atoms is less than that of Pt atoms, electrons transfer from Ni atoms to Pt atoms. Compared with Pt(111), the binding energy (the absolute value of the adsorption energy) of related species on Ni–Pt(111) surface was smaller, indicating that the binding strength between these species and the surface metal atoms on Ni–Pt(111) is weaker. In the stable adsorption configurations on Ni–Pt(111), almost all the metal atoms forming chemical bonds with the adsorbates were Pt atoms, indicating that Pt was the main active component. Although the actual catalytic reaction is more complicated, this study provided some insights into one of the important aspects. •Adsorption of species involved in MCH dehydrogenation on Ni–Pt(111) was studied.•The stepwise dehydrogenation of MCH on Ni–Pt(111) was investigated.•The most probable reaction path of MCH dehydrogenation on Ni–Pt(111) was proposed.•The advantage of Ni–Pt(111) over Pt(111) in the MCH dehydrogenation was explained.•The electron transfer on Ni–Pt(111) was investigated.