· 논문명 : Unraveling the high-performance mechanism of Mo2C catalysts in methylcyclohexane dehydrogenation

· 저   자 : Somnath Chowdhury, Beena Mol Babu, Tata Sanjay Kanna Sharma, Jayasmita Jana, Seung Hyun Hur, 

                   Won Mook Choi, Jin Suk Chung *, Sung Gu Kang*

· 게재지 : Applied Surface Science (2026, 724, 165715)

· 초록

Liquid organic hydrogen carriers (LOHCs) are prospective materials for storing hydrogen. However, their practical 

applications are heavily dependent on the dehydrogenation catalysts. Density functional theory approach was taken for

elucidating the mechanism of methylcyclohexane (MCH) dehydrogenation over various Mo2C-based catalysts, including

pristine Mo2C, Mo2C@graphene, and heteroatom (B, Al, N, P, O, or S)-doped Mo2C@graphene. The doping of the

Mo2C–graphene heterostructure with single atoms considerably improves the catalyst performance. Notably, 

Mo2C@B@graphene exhibits the lowest activation energy for the ratedetermining step (0.50 eV), indicating its excellent

theoretical catalytic activity. Furthermore, we successfully synthesized a B-doped catalyst and confirmed its structural

stability. The interface engineering and heteroatom doping are significant for tailoring the catalytic properties of Mo2C-

based systems, guiding the rational development of efficient electrocatalysts for LOHC applications.