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20. Influence of Single-Layer Porous Graphene Membrane Structure on C2 Hydrocarbons Separation Performance: A Molecular Dynamics Study.

Author

XI Jingyu, HUANG Kai, LIAN Cheng, and LIU Honglai

Subjects
MOLECULAR dynamics, GRAPHENE, HYDROCARBONS, SEPARATION of gases, SEPARATION (Technology)
Abstract

C2 hydrocarbons are important intermediates in petrochemical industry. Cryogenic rectification is broadly used to separate mixed C2 hydrocarbon gas to obtain pure C2 products. However, this process is very energyconsuming. Employing membrane separation technology to separate mixed gases can effectively reduce costs and energy consumption. Single-layer porous graphene membranes have great potential for mixed C2 hydrocarbons gas separation because of their outstanding separation performance; however, relevant studies are scarce. Herein, molecular dynamics simulations are applied to study the effect on the efficiency and selectivity of C2 hydrocarbons gas separation by single-layer porous graphene membranes with different pore sizes, pore shapes, and modified functional groups. The results show that the single-layer porous graphene membranes with pore sizes of 0.444-0.484 nm facilitate ethane retention with high ethylene passability. High gas passability and selectivity are determined for circular and oval pores, respectively. Oval pores with a short diameter of 0.510 nm and a long diameter of 1.164 nm are able to effectively pass ethylene molecules while retaining ethane molecules. A pore size of 0.596 nm with the pore being modified with two carboxyl groups can retain ethylene and pass acetylene. Our simulation results provide theoretical insights into the design of single-layer porous graphene membranes to separate C2 hydrocarbons gases efficiently and selectively. [ABSTRACT FROM AUTHOR]

Published
2024
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34. In Situ Mapping of Activity Distribution of V(II)/V(III) and Onset Potential Distribution of Hydrogen Evolution Side Reaction in Vanadium Flow Batteries.

Author

Lin, Hao, Xu, Yang, Chen, Xiao, Fang, Zengxian, Yan, Tian, Ma, Kaijie, Liu, Le, and Xi, Jingyu

Subjects
VANADIUM redox battery, HYDROGEN evolution reactions, NEGATIVE electrode, ELECTRODE potential, ELECTRODE reactions
Abstract

Vanadium flow batteries (VFBs) face a challenge with the low reaction rates of the V(II)/V(III) redox couple, which limits the performance of VFBs. Additionally, the negative electrode in VFBs is often accompanied by the persistent hydrogen evolution reaction (HER), which is difficult to eliminate. Therefore, understanding the spatial distribution of activity on the negative electrode and the HER side reaction on the electrode surface is of critical importance. This study proposes a weak measurement imaging method to characterize the spatial distribution of surface activity and HER onset potential on the negative electrode in VFBs). This method enables the visualization and in situ detection of key parameters such as the absolute values of |ipa|, |ipc|, |∆E|, |ipc/ipa|, and the HER onset potential. By comparing three different types of graphite felts with varying activity levels, it validates the feasibility of this method. Furthermore, electrochemical stability tests are conducted to study the electrodes repeatability, uniformity, and durability. This method holds promise in guiding the design of electrodes with enhanced activity, good reversibility, minimized HER side reactions, and uniform distribution. [ABSTRACT FROM AUTHOR]

Published
2024
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