Nankai University Department of Chemistry, Tianjin, China
Catalyst development has become one of the leading drivers of increasing industrial efficiency in the current era. This is mostly due to catalysts being used at some point in the industrial production of the majority of commercial chemical products. Despite the promise of DFT for finding high-activity catalysts cheaply and quickly, simulation of catalytic reactions with DFT can be a time consuming process. In this work I would like to present three dissimilar classes of catalytic reactions that we have studied in my group, each presenting different computational problems and difficulties in extrapolating to better catalysts.
Specifically, the case studies I will present are: an inorganic reaction (ammonia cracking) on a graphitic carbon nitride supported metal site, an organic production reaction of γ-Valerolactone (GVL) on a metal nanoparticle, and catalytic reduction of an organic pollutant on lanthanide oxides. A problem common to all of these reac- tions is computational cost, but each also has inherent difficulties that I will explain. I will finish by summarizing the directions I am taking in my group to make DFT studies of catalysis more predictive and computationally efficient. This will include improvements to linear-scaling DFT algorithms for metals and parameterization of cheaper methods from DFT.
 J. Aarons and C.-K. Skylaris. Electronic annealing fermi operator expansion for dft calculations on metallic systems. The Journal of chemical physics, 148(7):074107, 2018.
 F. Lan, J. Aarons, Y. Shu, X. Zhou, H. Jiao, H. Wang, Q. Guan, and W. Li. Anchoring strategy for highly active copper nanoclusters in hydrogenation of renewable biomass-derived compounds. Applied Catalysis B: Environmental, 299:120651, 2021.
 J. C. Prentice, J. Aarons, J. C. Womack, A. E. Allen, L. Andrinopoulos, L. Anton, R. A. Bell, A. Bhandari, G. A. Bramley, R. J. Charlton, et al. The onetep linear-scaling density functional theory program. The Journal of chemical physics, 152(17):174111, 2020.
Link for Zoom registration: