Speaker
Description
The catalytic activities of several different heterogeneous catalysts, ranging from planar extended surfaces to clusters and particles with different shapes, sizes or compositions, have been experimentally determined for a long time. However, a fully understanding of the catalytic mechanisms is a defiant task because of the large number of variables that determine the performance of the catalyst. Therefore, to isolate the effect of each variable, studies using well-controlled conditions that allow separating the influence of different parameters in the global catalytic processes are required. Computer modelling arises as a very adequate strategy since the composition of the systems can be fully controlled, with relevant information being retrieved when combined with electronic structure methods. In this communication, we will present results from density functional theory calculations, performed with the VASP code [1] and using the periodic slab approach, about the potential of two-dimensional carbide or nitride MXenes for heterogeneous catalysis of industrial and societal relevant processes, such as the water gas shift reaction, ammonia production or carbon capture and usage [2].
Acknowledgments
This work was developed within the scope of the project CICECO-Aveiro Institute of Materials, UIDB/50011/2020, UIDP/50011/2020 and LA/P/0006/2020, financed by national funds through the Fundação para a Ciência e a Tecnologia / Ministério da Educação e Ciência (FCT/MEC PIDDAC), Portugal. The authors are thankful to the National Network for Advanced Computing, Portugal, for additional computational resources granted through the projects CPCA/A2/6817/2020 and 2021.09799.CPCA.
References
[1] The Vienna Ab initio Simulation Package: atomic scale materials modelling from first principles, http://www.vasp.at/.
[2] Gouveia et al. Appl. Catal. B.: Environ., 2020, 260, 118191; ACS Catal., 2020, 10, 5049; ACS Catal., 2021, 11, 11248; Catal. Today, 2022, in press (doi: 10.1016/j.cattod.2022.07.016).
