Bimetallic (Me)MoS₂ (Me = Nb, Fe, Co, Ni) sulfide systems, both modified and non-modified by potassium, were investigated by the DFT method. Geometric and electronic structures of active sites were compared in terms of CO and hydride hydrogen adsorption. Most of the studied metals are electron density acceptors on the S-edge of the crystallite, which inhibits hydride hydrogen adsorption and deactivates the S-edge. The CO adsorption energy on the Me-edge decreased in the order Fe > Co > Ni. Computational data were verified by experimental tests in syngas conversion. Modification by potassium was shown to hinder σ-bonding of the adsorbed molecule and to stabilize hydride hydrogen.

通过DFT方法研究了双金属（Me）MoS ₂（Me = Nb，Fe，Co，Ni）硫化物体系，均被钾改性和未改性。比较了活性部位的几何结构和电子结构，其吸附了CO和氢化物氢。大多数研究的金属是微晶S边缘上的电子密度受体，可抑制氢化物氢的吸附并使S边缘失活。Me边缘的CO吸附能按Fe> Co> Ni的顺序降低。计算数据通过合成气转化实验测试得到验证。已显示出钾的改性会阻碍吸附分子的σ键并稳定氢化物氢。