Hydrodesulfurization (HDS) of thiophenic sulfur with hindered groups in the presence of inhibitors (nitrogen compounds and H₂S) is vital in achieving ultralow sulfur level in gasoline. The objective of this research was to investigate effects of inhibitors and hindered groups on ultra-deep HDS of thiophenic sulfur on Ni₂P catalyst in a mechanistic perspective. Density functional calculations were used to investigate adsorption of inhibitors and sulfur compounds combined with thermodynamic analysis. Activation mechanism of sulfur compounds was studied using partial density of state (PDOS) and electron density difference analysis. All species preferred to be adsorbed at the three-fold hollow Ni site and its vicinity. Inhibitors had larger adsorption energy and constant than sulfur compounds. Co-adsorption of thiophene and inhibitors weakened the adsorption of thiophene. Population analysis revealed that some electrons moved to higher energy states suggesting activation. Sulfur compounds adsorbed to Ni₂P surface mainly through Ni-S bonds exhibiting characteristics of covalent bonding, originating from the overlapping of 3p states of S and 3d states of Ni. Inhibitors show tendencies to adsorb to Ni₂P surface over sulfur compounds. Hindered groups impede adsorption of sulfur compounds and weaken the interaction between sulfur compounds and surface mainly due to steric hinderance.

在抑制剂（氮化合物和H ₂ S）的存在下，带有受阻基团的噻吩硫的加氢脱硫（HDS）对于实现汽油中的超低硫含量至关重要。本研究的目的是研究抑制剂和受阻基团对噻吩硫对Ni _2的超深HDS的影响。机械催化剂中的P催化剂。结合热力学分析，使用密度泛函计算来研究抑制剂和硫化合物的吸附。使用部分态态密度（PDOS）和电子密度差分析研究了硫化合物的活化机理。所有物种都希望吸附在三重空心Ni位及其附近。抑制剂比硫化合物具有更大的吸附能和常数。噻吩和抑制剂的共吸附作用会削弱噻吩的吸附作用。人口分析显示，一些电子移至更高的能态，表明其被激活。硫化合物吸附到Ni _2上P表面主要通过Ni-S键表现出共价键的特性，这源于S的3p态和Ni的3d态的重叠。抑制剂显示出在硫化合物上吸附到Ni ₂ P表面的趋势。受阻基团主要由于空间位阻而阻碍了硫化合物的吸附并削弱了硫化合物与表面之间的相互作用。