High-Throughput Computational Design of Catalysts

Dear Colleagues,

Nowadays, most chemicals and fuels are produced from petroleum or biomass based on various catalysts, which lead to an increasing demand for new catalyst development. However, traditional procedure of catalysts development based on experimental method is inefficient, which could not meet the huge demand of modern industrialization. The development of quantum mechanics and algorithm computational technologies makes it possible to design the catalyst in silico. Meanwhile, the rapid development of more efficient and accurate of the computational methods facilitate the application of computational chemistry in the new catalyst development. The related works indicated that the interplay between experiment and computational chemistry showed its potential for catalyst screening, and with the help of computational predication, the cost of catalysts development would be reduced, while the process of investigation would also be accelerated.

This special issue focus on recent advances in high-throughput computational design of catalysts and emphasize the versatile opportunities and the great potential of computational chemistry in the design of homogeneous and heterogeneous catalysts, and biocatalysts, as well as the prediction of reaction pathways. The methodological and theoretical approaches and developments of computational design and high-throughput screening method for various kinds of catalysts are also welcome.

Prof. Dr. Kaili Nie
Dr. Yu Ji
Dr. Chun Shen
Guest Editors

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