Activated carbons, hard carbons, charcoal and glassy carbon

Porous/activated carbons, hard carbons, charcoal and glassy carbons are part of the disordered class of carbon materials. They are the industrial workhorse of the carbon world.

• Porous carbons such as activated carbon or carbide-derived carbon are used as electrode material in supercapacitors, catalyst support for fuel cells or membranes for toxic compounds removal in water, air or even in human blood.

• Non-porous disordered hard carbons such as charcoal and glassy carbon are used as heat shields for rockets, electrodes for sodium-ion batteries and a long-term store of atmospheric carbon as charcoal/biochar.

By combining experimental and computational tools we have developed some of the most accurate models for these carbon nanostructures. Some key insights from the Curtin Carbon Group include.

1. Explaining why disordered carbon is fullerene-like without any fullerenes being detected due to the integration of oxygen into fused fullerenes.

2. Computer simulations using the EDIP forcefield were able to reproduce the experimental features found in disordered carbon.

3. These models can capture the microporosity and reproduce the gas isotherms of activated carbon.

4. The nanostructure has a foam shape with the topology of a saddle (net-negative gaussian curvature) with the presence of screw defects enabling stacking.

Vallejos-Burgos, F., de Tomas, C., Corrente, N.J., Urita, K., Wang, S., Urita, C., Moriguchi, I., Suarez-Martinez, I., Marks, N., Krohn, M.H. and Kukobat, R., 2023. 3D nanostructure prediction of porous carbons via gas adsorption. Carbon, 215, p.118431.

Martin, J. W., de Tomas, C., Suarez-Martinez, I., Kraft, M., & Marks, N. A. (2019). Topology of disordered 3D graphene networks. Physical Review Letters, 123(11), 116105.

Opletal, G., Petersen, T., O'Malley, B., Snook, I., McCulloch, D. G., Marks, N. A., & Yarovsky, I. (2002). Hybrid approach for generating realistic amorphous carbon structure using metropolis and reverse Monte Carlo. Molecular Simulation, 28(10-11), 927-938.

de Tomas, C., Suarez-Martinez, I., Vallejos-Burgos, F., Lopez, M. J., Kaneko, K., & Marks, N. A. (2017). Structural prediction of graphitization and porosity in carbide-derived carbons. Carbon, 119, 1-9.

de Tomas, C., Suarez-Martinez, I., & Marks, N. A. (2018). Carbide-derived carbons for dense and tunable 3D graphene networks. Applied Physics Letters, 112(25).

Martin, J. W., Nyadong, L., Ducati, C., Manley-Harris, M., Marshall, A. G., & Kraft, M. (2019). Nanostructure of gasification charcoal (biochar). Environmental science & technology, 53(7), 3538-3546.

Martin, J. W., McIntosh, G. J., Arul, R., Oosterbeek, R. N., Kraft, M., & Söhnel, T. (2017). Giant fullerene formation through thermal treatment of fullerene soot. Carbon, 125, 132-138..