基于第一性原理计算H_2S、CO_2、CH_4在Fe-MoS_2上的吸附性能

在高含硫气藏开发中,伴随着CH_4的采出,H_2S和CO_2也不可避免的被采出.这两种气体会产生管道腐蚀和气体中毒等诸多不利影响.为了解决这一现实需要,从研究较为广泛的MoS_2材料入手,考虑了其掺杂结构中的吸附性能的变化,相关计算原理基于密度泛函数理论.主要计算了一种吸附式掺杂过渡金属原子Fe在MoS_2上的结构,同时也计算了H_2S,CO_2,CH_4气体在其表面的吸附能,电荷转移,电子密度差等相关参数.结果表明,CH_4对这种材料表现出不敏感的特性,而CO_2、H_2S均表现出吸附的性质,预测这种材料可能作为一种可使用的吸附材料,或是开发作为一种新型的气体预警材料.

H2S CH4 and CO2 adsorption on Fe-MoS2 monolayer DFT study

In the development of high-sulfur gas reservoirs, H2S and CO2 are inevitably produced along with the production of CH4. These two gases can cause many adverse effects such as pipe corrosion and gas poisoning. In order to solve this practical need, from the research of a wide range of MoS2 materials, the change of adsorption performance in the doped structure is considered, and the related calculation principle is based on the density function theory. The structure of a doped transition metal atom Fe on MoS2 was calculated. The adsorption energy, charge transfer, electron density difference and other parameters of H2S, CO2 and CH4 gases on the surfaces of Fe-MoS2 were also calculated. The results show that CH4 exhibits insensitive properties to this material, while both CO2 and H2S exhibit adsorption properties. It is predicted that this material may be used as an adsorbent material in the field of high-sulfur gas reservoirs, or developed as a new type of gas warning material.