Xuhaoxiang

Professor, Beijing University of Chemical Technology. For metal nanocatalysts in petrochemical, fine chemical and energy chemical fields, multi-scale simulation methods such as density functional and molecular dynamics and big data processing methods such as machine learning were used to carry out theoretical research on common rules and establish screening models for metal catalysts and materials. The applicant is the first or corresponding author in the internationally renowned journals Nature Catalysis, Nature Communication, Advanced Energy Materials, ACS Catalysis, Journal of Catalysis Published 57 SCI papers in journals such as Applied Catalysis B: Environmental, 35 of which were first and corresponding authors, and 3 were listed as highly cited papers with an H-factor of 23, which he cited more than 2400 times. 3 authorized invention patents. In 2021, he won the first prize of the Basic Research Achievement Award of Chemical Society of China (second finisher); Won the CPCIF-Clariant Sustainable Development Youth Innovation Award from China Petroleum and Chemical Industry Federation in 2021; In 2022, it will be funded by the 8th Young Talent Lifting Project of Chemical Society of China.

(1) A basic equation for transition metal catalysis based on structural descriptors was established. The characteristic parameters of active centers and coordination environments were excavated at the electronic or atomic scale, and then transformed into structural descriptors with interpretable mathematical expressions; the mathematical correlation formulas between the structural descriptors and the thermodynamic properties of the catalytic reaction process were regressed and fitted, reducing the dimensionality and simplifying the high-dimensional and multi-variable rate equations; the basic equation with structural descriptors as variables was constructed to establish the relationship between the structure and activity of transition metal catalysts. This basic equation enables the direct prediction of the intrinsic catalytic performance from the microscopic structure of the catalytic active phase, breaking the bottleneck of traditional theoretical prediction models that are difficult to balance efficiency and accuracy; it builds a bridge between the electronic-scale properties of the catalyst and the macroscopic catalytic performance, and intuitively guides the targeted optimization of the microscopic structure of the catalytic active phase. 

(2) Screening models for single/double atom catalysts, alloy catalysts, and metal cluster catalysts were established. The isolated metal sites of single/double atom catalysts and the coordination effect with neighboring atoms, the main and guest metal effects of alloy catalysts, the geometric effects of surface sites of cluster catalysts, and their regulatory laws on the thermodynamic properties of the catalytic process were revealed. General mathematical expressions for structural descriptors of single/double atom catalysts, alloy catalysts, and cluster catalysts, as well as corresponding universal screening models for catalysts, were established. Rational design of the near-neighbor coordination structure of single/double atom catalysts, Pd-based alloy components and proportions, and Ag-based catalyst additives was carried out for rational design of the cathode oxygen reduction of fuel cells, the selective hydrogenation of unsaturated hydrocarbons, and the epoxidation of ethylene reactions, assisting in the reduction of precious metal content or the substitution of non-precious metals in commercial catalysts.