Identification of H2/CO2 Separation Performance of Inorganic Porous Adsorbents via Molecular Simulations

Abstract

The H2/CO2 gas separation is extremely emerging both for the production of H2 which is useful as an energy source/fuel due to high energy content per unit of weight and capturing the CO2 emissions that cause global warming and climate change. The adsorption method has come to the fore because it requires less energy for the separation process than other technologies and has a reduced environmental impact. In order to determine the promising adsorbent, it is really time-consuming and cost-intensive to carry out experimental studies for each adsorbent material. Since the capability and efficiency of molecular simulation methods are too high, recently they are emerged to reveal the adsorption performance of existing adsorbent materials. In this review study, we aimed to identify the performance of inorganic porous adsorbents that were defined by molecular simulation approaches. For this scope, we considered three metrics for adsorbents such as CO2 adsorption capacity, CO2/H2 adsorption selectivity, and isotherm obtained depending on pressure. Accordingly, it was proposed from the literature survey that HP adsorbent for pure CO2 adsorption, PAF-1 for CO2/H2 adsorption selectivity and diamondyne for CO2/H2 adsorption selectivity at high pressures attracted attention. As a result, we aimed to guide the experiments in choosing the adsorbent material from the data collected and proposed from simulation studies.