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Mechanism of interlayer spacing on catalytic properties of MoS2 from ab-initio calculation
Applied Surface Science ( IF 6.7 ) Pub Date : 2022-06-23 , DOI: 10.1016/j.apsusc.2022.154041
Shuang Chen, Yong Pan

The effect of interlayer spacing on the catalytic properties of MoS2 is systematically investigated by the ab-initio calculation. The results show that the expansion of interlayer spacing is beneficial to the catalytic hydrogen evolution when the hydrogen coverage on MoS2 is 25% and 50%. In particular, at 25% hydrogen coverage, the controllable tuning of the catalytic properties of MoS2 can be achieved by orderly tuning the interlayer spacing. When hydrogen coverage is up to 75% and 100%, the negative effect of interlayer spacing on the catalytic hydrogen evolution of MoS2 is negligible. Importantly, the 20% interlayer expansion is a critical state. If the interlayer expansion exceeds 20%, the catalytic properties of MoS2 will be greatly improved, which provides an idea to control the catalytic properties of MoS2 through tuning the interlayer spacing. Finally, the enhanced effect of interlayer expansion on the catalytic properties of MoS2 stems from the fact that the expansion of the interlayer spacing causes the occupancy density of the partially occupied antibonding orbitals near the Fermi level of Mo atoms to increase and move toward the high-energy region, which enhances the electron transfer of Mo.



中文翻译:

从头算计算的层间距对 MoS2 催化性能的影响机制

通过从头算计算系统地研究了层间距对MoS 2催化性能的影响。结果表明,当MoS 2上的氢覆盖率为25%和50%时,层间距的扩大有利于催化析氢。特别是,在25%的氢覆盖率下,可以通过有序调整层间距来实现对MoS 2催化性能的可控调整。当氢气覆盖率分别达到 75% 和 100% 时,层间距对 MoS 2催化析氢的负面影响可以忽略不计。重要的是,20% 的层间膨胀是一个临界状态。如果层间膨胀超过20%,则MoS 2的催化性能将大大提高,这为通过调节层间距控制MoS 2的催化性能提供了思路。最后,层间膨胀对MoS 2催化性能的增强作用源于层间距的扩大导致Mo原子费米能级附近部分占据的反键轨道的占据密度增加并朝着高-能量区,增强了 Mo 的电子转移。

更新日期:2022-06-24
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