CMSP Seminar IN PERSON (Atomistic Simulation Seminar Series) 15 June at 11:00, Dr. Jolyon Aarons

[CMSP Seminars Secretariat]

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Atomistic Simulation Seminar Series
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IN PERSON: Luigi Stasi Seminar Room (Leonardo Building, 2nd floor)

Also via Zoom. Link to advance registration: 
https://zoom.us/meeting/register/tJYvdeGprzgvHdFLVHINBlTWAkEvICTuUjlN

** * * Wednesday, 15 June 2022 at 11:00**CET* * **


Speaker: *Jolyon Aarons *(Nankai University, China)

Title:** *Trials and Tribulations in Computational Catalysis* *
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Abstract:

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[2], 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[3] for metals[1] and parameterization of 
cheaper methods from DFT.

References

 1.

    [1]  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.

 2.

    [2]  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.

 3.

    [3]  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.

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