We report computer assisted density functional theory computations of electronic states in carbide Co₉S₈/MoS₂ interface model. The interface model was previously proposed using crystallographic information from experimental high-resolution TEM observations; and directly observed by in-situ heating to confirm carbon deposit occurs at the sulfur edge of Co₉S₈/MoS₂ which creates a thin carbide layer. In here, the total energy for carbon adsorption results eight times more favorable to occur at sulfur edge in comparison to molybdenum or cobalt replacement by permutation of carbon atoms as contained in C, CH, CH₂ species by exothermic energies. Amorphous carbon excites 2 _pz orbitals as observed on density of states near Fermi level (F _E ), and 13% decreased in terms of charge carriers available, causing to decrease its chemical catalytic reactivity and bending of MoS₂ slabs as carbon starts to accumulate at the sulfur edge mainly, which is attributed to charge distribution around the adsorption site caused by the foreign atoms, confirmed by electron density plots, that acts as ‘electron traps’. This helps us concluding that carbon replacement can induce change of selectivity in direct desulfurization pathway.

我们报告了碳化物 Co ₉ S ₈ /MoS ₂界面模型中电子状态的计算机辅助密度泛函理论计算。界面模型之前是使用来自实验高分辨率 TEM 观察的晶体学信息提出的；并通过原位加热直接观察以确认碳沉积发生在 Co ₉ S ₈ /MoS ₂的硫边缘，从而形成薄的碳化物层。在这里，与通过 C、CH、CH _{2 中}包含的碳原子排列置换钼或钴相比，碳吸附的总能量更容易发生在硫边缘处的八倍物种通过放热能。无定形碳的激励2个_PZ近费米能级（态密度所观察到轨道˚F _ë），和13％的可用的载流子而言下降，引起以降低其化学催化反应和MoS的弯曲_2个在板坯作为碳开始积累硫边缘主要归因于由外来原子引起的吸附位点周围的电荷分布，由电子密度图证实，充当“电子陷阱”。这有助于我们得出结论，碳置换会导致直接脱硫途径的选择性发生变化。