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Prof. Dr. Jianping Xiao

Fields of interest

Catalytic Reactions on Metals and Metal Oxides, Photocatalysis

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Prof. Dr. Jianping Xiao, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, will actively participate in the project as a Mercator Fellow (MF). Prof. Xiao was awarded in the Thousand Youth Talents Plan Project in China in 2019. Prof. Xiao’s group is interested in the investigation of catalytic reactions based on novel strategies with high-throughput DFT calculations. They have combined the fundamental understanding of catalytic model with mathematic algorithms, performing “Reaction Phase Diagram” (RPD) towards the establishment of catalytic activity/selectivity trends. Different from the traditional strategy studying catalytic reactions from reactant to product, the new RPD is conducted through a “global optimization” with the consideration of all possible pathways. It provides a valuable guidance for the catalyst design. In addition, Prof. Xiao has rich experience in numerous catalytic systems with in-depth theoretical understandings, including CO2RR, ORR, OER, NORR, MTO, SCR and deNOx reactions. In particular, the potential-dependent barrier will be calculated in electrocatalytic systems rather than the only analysis based on thermodynamic results. Moreover, Prof. Xiao also focused on the development of kinetic models, committing to a rate simulation, in the field of photocatalysis and electrocatalysis.

Towards computational design of chemical reactions with reaction phase diagram

Density functional theory (DFT) was rapidly developed and achieved a great success in the last decades. As the advancement of general concepts in heterogeneous catalysis, theoretical study of chemical reactions based on DFT calculations has become more and more feasible, which provides a guideline for the rational design of novel catalysts towards higher reaction activity and specific selectivity. In an innovate scheme, namely reaction phase diagram (RPD), the activity trend is established based on the consideration of all possible pathways with a “global optimization” to understand the optimal reaction mechanisms. The RPD analysis was successfully applied to understand the activity variation of CO2 electroreduction to CO and formic acid, thermochemical hydrogenation and dehydrogenation, syngas conversion to methane, ethanol, and methanol and NO selective electroreduction to ammonia.

Direct Electrochemical Ammonia Synthesis from Nitric Oxide

NO removal from exhausted gas is necessary owing to its damage to environment. Now, an alternative route for ammonia synthesis is proposed from exhaust NO via electrocatalysis. DFT calculations indicate electrochemical NO reduction (NORR) is more active than N2 reduction (NRR). Via a descriptor-based approach, namely the reaction phase diagram, Cu was screened out to be the most active transition metal catalyst for NORR to NH3 owing to its moderate reactivity. Experimentally, a record-high EAS rate of 517.1 mmolcm/2h and FE of 93.5% were achieved at -0.9 V vs. RHE using a Cu foam electrode, exhibiting stable electrocatalytic performances with a 100 h run