chapter  20

Molecular Simulation of Porous Graphene

WithZiqi Tian, Haoran Guo, Liang Chen, Chad Priest

In 1996, Nobel laureate Richard E. Smalley predicted, “Carbon has this genius of making a chemically stable two-dimensional, one-atom-thick membrane in a three-dimensional world. And that, I believe, is going to be very important in the future of chemistry and technology in general”. As foreshadowed, the isolation and characterization of freestanding graphene sheet from graphite was accomplished by Novoselov et al. (2004) immediately opened our 3D world to the practicality of the two-dimensional material by unveiling its fundamental physics, materials science, and nanodevices (Ji et al. 2016, Solis-Fernandez et al. 2017, Wang et al. 2017, Yu et al. 2017). It has been discovered that graphene's pragmatism is contributed to its unique structure, along with its many uncommon properties, which include strong mechanical strength, high thermal electric conductivity, and nonlinear diamagnetism. In the past decade, fabrication techniques have been developed and refined to synthesize graphene nanosheet from different methods of exfoliation, chemical vapor deposition (CVD), and reduction of graphene oxide sheet (Allen et al. 2010, Sun et al. 2018).