Leveraging experimental and computational tools for advancing carbon capture adsorbents research.

CO emissions have been steadily increasing and have been a major contributor for climate change compelling nations to take decisive action fast. The average global temperature could reach 1.5 °C by 2035 which could cause a significant impact on the environment, if the emissions are left unchecked. Several strategies have been explored of which carbon capture is considered the most suitable for faster deployment. Among different carbon capture solutions, adsorption is considered both practical and sustainable for scale-up. But the development of adsorbents that can exhibit satisfactory performance is typically done through the experimental approach. This hit and trial method is costly and time consuming and often success is not guaranteed. Machine learning (ML) and other computational tools offer an alternate to this approach and is accessible to everyone. Often, the research towards materials focuses on maximizing its performance under simulated conditions. The aim of this study is to present a holistic view on progress in material research for carbon capture and the various tools available in this regard. Thus, in this review, we first present a context on the workflow for carbon capture material development before providing various machine learning and computational tools available to support researchers at each stage of the process. The most popular application of ML models is for predicting material performance and recommends that ML approaches can be utilized wherever possible so that experimentations can be focused on the later stages of the research and development.