On the incorporation of nickel and cobalt into MoS2-edge structures
On the incorporation of nickel and cobalt into MoS2-edge structures
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DOI：
10.1016/j.jcat.2004.05.005
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发表时间：
2004-08
影响因子：
7.3
通讯作者：
Mingyong Sun;A. Nelson;J. Adjaye
中科院分区：
文献类型：
--
作者：
Mingyong Sun;A. Nelson;J. Adjaye
本研究采用密度泛函理论（DFT）在广义梯度近似（GGA）下，考虑硫化条件的影响，用不同负载量的镍和钴修饰的MoS 2-边缘表面的细节。虽然这一直是以前的研究的主题，一个全面的了解促进边缘表面是不完整的。在典型的硫化条件下，镍更倾向于结合到金属边缘，钴更倾向于结合到MoS 2的S边缘。在部分促进的金属边缘表面上，硫原子键合到钼原子顶部的表面上，并且促进剂原子倾向于未被覆盖。吸附在钼原子顶部的硫原子和邻近的未覆盖的促进剂原子为表面催化反应提供了成对的碱（或亲核试剂）和酸位点。
The present study investigates the details of MoS2-edge surfaces modified with different loadings of nickel and cobalt using density-functional theory (DFT) under generalized gradient approximation (GGA) considering the effect of sulfidation conditions. Although this has been the subject of previous studies, a comprehensive understanding of the promoted edge surfaces is not complete. Under typical sulfidation conditions, nickel prefers to incorporate into the metal edge and cobalt the S-edge of MoS2. On a partially promoted metal edge surface, sulfur atoms bond to the surface on top of the molybdenum atoms and the promoter atoms tend to be uncovered. The adsorbed sulfur atoms atop of molybdenum atoms and the neighboring uncovered promoter atoms provide pairs of base (or nucleophile) and acid sites for surface catalytic reactions.