A detailed theoretical study on clean and Y-doped orthorhombic α-Mo₂C(023) surface has been investigated by means of the first-principles calculations. The calculated surface energies of α-Mo₂C(023) surface indicated that the catalytic activity α-Mo₂C(023) surface decrease gradually with the increase of Mo chemical potential. It is demonstrated from the doped formation energy that the Y atom prefers to replace the Mo2 site of α-Mo₂C(023) surface and the doped formation energy of Y_M2/α-Mo₂C(023) surface is lowest. The detailed work function calculations reveal that the doping of Y atom can facilitate the escaping of the electron from the α-Mo₂C(023) surface. According to the calculated results of electron density differences and density of state, it was found that the Y doping has a strongly influence on the electronic structures of α-Mo₂C(023) surface. Hirshfeld charge analysis found that the more charges are transferred from Y atom to the adjacent C atoms compared to Mo atoms.

进行了详细的理论研究清洁和Y掺杂的斜方晶α-沫₂ C（023）表面已经通过第一原理计算的方法研究。α-Mo的计算表面能₂ C（023）表面表明，催化剂的活性α-沫₂ C（023）面逐渐减小以Mo化学势的增加。它是从掺杂形成能表明在Y原子倾向于替代α-Mo的MO2站点₂ C（023）面和Y的掺杂形成能_M2 /α-沫₂ C（023）面是最低的。详细的工作函数计算揭示是Y原子的掺杂可以便于从电子的逸出α-沫₂C（023）表面。据的电子密度差异和态密度的计算结果，发现，在Y掺杂有α-Mo的电子结构一个强烈影响₂ C（023）表面。Hirshfeld电荷分析发现，与Mo原子相比，更多的电荷从Y原子转移到相邻的C原子。