(558e) Application of Structure Descriptor for Rational Design of Transition Metal Catalysts

Daojian Cheng^*

State Key Laboratory of Organic-Inorganic Composites, Beijing University of Chemical Technology, Beijing 100029, People’s Republic of China

* email: chengdj@mail.buct.edu.cn

ABSTRACT

We present an overview of some exciting results from our recently proposed structure descriptor^1-5, mapping the quantitative relationship between intrinsic structural feature and catalytic performance for transition metal catalysis, as well as its application in the high-throughput screening on catalyst and rational construction of catalytic sites. The central concept of our structure descriptor contains following points: (1) The features parameters inside structure descriptor have to be unique in representing electronic and geometric structures of a catalytic site. (2) The features parameters inside structure descriptor must be easily computed, experimentally quantified or readily available physical properties from databases, which is conveniently used for rapid screening. (3) Most importantly, structure descriptor should be physically intuitive to ensure model robustness and direct inference of chemical insights, the variation of which is unambiguously linked to changes in adsorption energies or catalytic activity. With the constructed structure descriptor for each transition metal catalyst system, such as single-atom catalyst, nanocluster, alloy and so on, it is helpful for fundamental understanding of structure–activity relationships between catalytic activity and the physical properties of transition metal catalysts, which is validated by available experimental data.

References

1. Xu H., Cheng, D.^*, Cao, D.^* & Zeng, X.^*Nature Catal., 2018, 1, 339-348.
2. Yang L.(#), Cheng, D.(# Co-first author), Xu H., Zeng, X., Wan X., Shui J., Xiang Z. & Cao, D. PNAS, 2018, 115, 6626-6631
3. Xu H., Cheng, D.^*& Gao, Y.^*ACS Catal., 2017, 7, 2164−
4. Xu H., Cheng, D.^*, Gao, Y.^* & Zeng, X.^*ACS Catal., 2018, 8, 9702−9710
5. Yang Y., Xu H., Cheng, D.^*, Cao, D.^* & Zeng, X.^* ACS Catal., 2019, 9, 781−790