Computational design of two-dimensional nanomaterials for charge modulated CO₂/H₂ capture and/or storage

Gas-adsorbent materials are the cornerstones of potentially revolutionary advancements in critical and fast growing technological fields such as molecular sensing, energy storage and harvesting, and pollution control. Ideal gas-adsorbent materials for practical applications should bind gas molecules neither too weakly to limit good loading kinetics, nor too strongly to limit facile release. Finding materials which bind the target gases with just the right thermodynamic balance is a very significant problem in gas capture and/or storage. Recently, a novel approach of charge modulated gas capture and/or storage has been proposed using density functional theory (DFT) computations, which offers important advantages of controllable kinetics and reversibility. In this Topical Feature Article, we first briefly describe the charge modulated gas capture and/or storage strategy. Then, we highlight recent progress in computational materials design for charge modulated capture and/or storage of gases, focusing mainly on the exploration of experimentally feasible two-dimensional (2D) sorbent materials for carbon dioxide (CO₂) capture and/or hydrogen (H₂) storage.