Abstract The need for sustainable energy systems and reducing greenhouse gas emissions are key drivers in the development of liquid hydrogen organic carriers (LOHCs). Density functional theory calculations were performed on the dehydrogenation of methylocyclohexane (MCH) LOHC to toluene on a Pt (1 1 1) and Ti3C2-nPt surface (n = number of layers). The effect of the Ti3C2 MXene monolayer as both a catalyst and catalyst support was evaluated. The Ti3C2 MXene monolayer as the active catalyst for the dehydrogenation of MCH to toluene resulted in negative dehydrogenation energies, whereas the pristine Pt (1 1 1) surface has positive dehydrogenation energies. Consideration of the Ti3C2 MXene monolayer as the support for the Pt atoms (Ti3C2-nPt) resulted in positive dehydrogenation energies for the different Pt (1 1 1) layers adsorbed on the Ti3C2 MXene monolayer. This implies that the dehydrogenation of MCH would be feasible on both the pristine Pt (1 1 1) and Ti3C2-Pt surface at elevated temperatures. The Ti3C2-3Pt heterostructure (3L: three layers), has lower dehydrogenation energies compared to the pristine Pt (1 1 1) surface. Thus, the Ti3C2 MXene monolayer enhances the catalytic behaviour of the Pt surface, resulting in improved dehydrogenation of MCH to toluene.

中文翻译：

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Ti3C2 MXene单层作为铂催化载体对甲基环己烷脱氢的密度泛函理论计算

摘要 对可持续能源系统的需求和减少温室气体排放是液态氢有机载体 (LOHC) 发展的关键驱动因素。在 Pt (1 1 1) 和 Ti3C2-nPt 表面（n = 层数）上，对甲基环己烷 (MCH) LOHC 脱氢为甲苯进行了密度泛函理论计算。评估了 Ti3C2 MXene 单层作为催化剂和催化剂载体的效果。Ti3C2 MXene 单层作为 MCH 脱氢生成甲苯的活性催化剂导致负脱氢能，而原始 Pt (1 1 1) 表面具有正脱氢能。将 Ti3C2 MXene 单层考虑为 Pt 原子 (Ti3C2-nPt) 的载体导致吸附在 Ti3C2 MXene 单层上的不同 Pt (1 1 1) 层的正脱氢能。这意味着 MCH 的脱氢在升高的温度下在原始 Pt (1 1 1) 和 Ti3C2-Pt 表面上都是可行的。与原始 Pt (1 1 1) 表面相比，Ti3C2-3Pt 异质结构（3L：三层）具有较低的脱氢能。因此，Ti3C2 MXene 单层增强了 Pt 表面的催化行为，从而改善了 MCH 到甲苯的脱氢。与原始 Pt (1 1 1) 表面相比，具有较低的脱氢能。因此，Ti3C2 MXene 单层增强了 Pt 表面的催化行为，从而改善了 MCH 到甲苯的脱氢。与原始 Pt (1 1 1) 表面相比，具有较低的脱氢能。因此，Ti3C2 MXene 单层增强了 Pt 表面的催化行为，从而改善了 MCH 到甲苯的脱氢。