基于第一性原理计算H2S、CO2、CH4在Fe-MoS2上的吸附性能  

The calculation of adsorption properties of H2S,CO2 and CH4 on Fe doped MoS2 based on first-principles

作　　者：刘建仪[1] 陈奕兆 谢泱 袁华 刘淼 LIU Jian-Yi;CHEN Yi-Zhao;XIE Yang;YUAN Hua;LIU Miao(State Key Laboratory of Oil and Gas Reservoir Geology and Exploitation,Southwest Petroleum University,Chengdu 610500,China;School of Petroleum and Natural Gas Engineering,Southwest Petroleum University,Chengdu 610500,China)

机构地区：[1]西南石油大学油气藏地质及开发工程国家重点实验室,成都610500 [2]西南石油大学石油与天然气工程学院,成都610500

出　　处：《原子与分子物理学报》2020年第4期501-507,共7页Journal of Atomic and Molecular Physics

基　　金：国家自然科学基金(51474181)。

摘　　要：在高含硫气藏开发中,伴随着CH 4的采出,H 2 S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 2 S,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 2 S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.In the development of high-sulfur gas reservoirs, H 2 S and CO 2 are inevitably produced along with the production of CH 4 . 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 MoS 2 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 MoS 2 was calculated. The adsorption energy, charge transfer, electron density difference and other parameters of H 2 S, CO 2 and CH 4 gases on the surfaces of Fe-MoS 2 were also calculated. The results show that CH 4 exhibits insensitive properties to this material, while both CO 2 and H 2 S 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.

关 键 词：硫化氢 二氧化碳 甲烷 Fe-MoS2材料 第一性原理计算 

分 类 号：O458[理学—无线电物理]