题目：

Molybdenum Disulfide as a Highly Efficient Absorbent for Non-polar Gases

作者：

Ningning Yu, Lu Wang*, Min Li, Xiaotian Sun, Tingjun Hou, Youyong Li*

单位：

Functional Nano & Soft Materials Laboratory (FUNSOM), Soochow University, Suzhou, 215123, Jiangsu, China.

摘要：

Molybdenum disulfide, a kind of graphene-like two-dimensional material, has attracted great interests due to its unique properties with potential applications in electronics and sensors. Here, we perform first-principles calculations and grand canonical Monte Carlo (GCMC) simulations and show that MoS₂ layer is efficient to absorb non-polar gases. Compared with the popular gas sorbents (MOFs and carbon-based materials), MoS₂ exhibits additional advantages, including large surface to volume ratio and tunable properties. We systematically study the non-polar gases (CO₂ and CH₄) adsorption on MoS₂ layer with and without vacancies. The perfect MoS₂ shows little or no adsorption for CO₂and CH₄ molecules, but the MoS₂ with single S vacancy and double S vacancies exhibit excellent adsorption ability for CO₂ and CH₄ gases. The absorption energies are 65 kJ/mol for CO₂ and 47 kJ/mol for CH₄ (vdW-D₂), respectively. An orbital coupling between the p orbital of CO₂ (or CH₄) molecule and the d orbital of Mo atom is observed. GCMC simulation results show that MoS2 with single S vacancy could absorb 42.1wt% CO₂ and 37.6wt% CH₄ under the pressure of 80 Bar at the room temperature. Our results indicate that monolayer MoS₂ with defects is a highly efficient absorbent for non-polar gases.

影响因子：

4.198

分区情况：

2区

链接：

http://pubs.rsc.org/en/content/articlelanding/2015/cp/c5cp00161g