“…These computational studies have paved the way toward fundamental understanding and insights of the chemistry between graphene-based adsorbents and CO 2 (and other gas mixtures), which are beneficial for the selection and synthesis of novel adsorbents (Chowdhury & Balasubramanian, 2016a,b,c;Chowdhury et al, 2015;Kudahi et al, 2017;Li et al, 2016;Liu et al, 2021;Ning et al, 2021;Stanly et al, 2019) (Table 8.3). To date, graphene-based materials have been hailed to have an immense potential for large range of industrial applications including semiconductors, optoelectronics, CO 2 capture, hydrogen (H 2 ) storage, catalysts, and sensors to name a few (Bardi et al, 2020;Loy et al, 2019;Stoller et al, 2008;Yamamoto et al, 2020). On this ground, large interests have been dedicated to photocatalytic activities owing to their unique characteristics such as large surface area, high adsorption capacity, high stability, and flexible tuning physiochemical characteristics, as well as high carrier mobility (Bonaccorso et al, 2015;Purkait et al, 2017;Szcze ˛śniak et al, 2017).…”