(610e) Computational Investigation of Mxene Family for Different CO2/H2 Mixture Adsorption Processes: VSA, PSA, TSA, Ptsa, and Vtsa
AIChE Annual Meeting
Accelerated Discovery of Inorganic Materials: High-Throughput Experiments, Modeling, and Data Science
Friday, November 18, 2022 - 9:30am to 9:48am
Separation of CO2 from H2 is a very important process to produce pure H2 which is an efficient and clean energy source. In addition, CO2 is a greenhouse gas and the rapid increase in its amount in the atmosphere causes global warming and threatens all over the world. Adsorption has been an effective application for CO2 capture and H2 purification. Depending on the adsorption and desorption conditions which affect the performance of adsorbents, several type of adsorption processes are defined such as pressure swing adsorption (PSA), vacuum swing adsorption (VSA), temperature swing adsorption (TSA), pressureâtemperature swing adsorption (PTSA), and vacuumâtemperature swing adsorption (VTSA). MXenes, a new family of two-dimensional (2D) materials, appear to be promising materials for adsorption-based CO2 capture with their high thermal conductivity, tunable pore structure and functionalization capabilities. Molecular simulation approaches are accepted as promising tools to gain mechanistic understanding related to adsorption-based separation performance of adsorbents and screen the extensive pool of adsorbent materials for specific application. Therefore, it is aimed in this study to investigate all possible MXene types either provided in experimental studies or suggested by theoretical studies for adsorption-based separation of CO2/H2 mixture. We reported MXene database for the first time in the literature, which covers simulated adsorbent metrics of 730 MXene structures for binary CO2/H2 separation. For CO2/H2:25/75 mixture adsorption, top MXene structures at PSA and VSA conditions were determined according to specific adsorbent metrics. For PSA and VSA conditions, promising ten MXene structures dominantly consist of 6B group transition metals (Cr, Mo, and W) from the elements in the d-block of periodic table. However, for TSA, PTSA and VTSA conditions, we realized that the use of high temperature for desorption leads MXenes functionalized with bulky â(NCS)2 group and in-plane ordered vacancy MXenes such as Nb1.33C and W1.33C become prominent. Finally, binary gas adsorption performances of MXene family were compared with the well-known COF and MOF families. Considering %R and CO2/H2 adsorption selectivities, MXene family performs better performance than COF family. Although MOF family is better than MXene family in terms of APS and CO2/H2 adsorption selectivities, greater portion of MXene structures from the family exceeds %Râ¥85% criteria compared to MOF family under both PSA and VSA conditions.
(Financial support by the Scientific and Technological Research Council of Turkey (TUBITAK) is acknowledged (Grant No. 120M180).)