Concept,Method And Application Of Safety Experience Value-oriented Carrier Vehicle Modeling Design

The hydrogen economy is considered to be one of the key processes to achieve sustainable social development.High-performance catalysts are the key to realize the activation of water and the efficient utilization of hydrogen atoms in water.Among them,carbon-based catalysts have great application prospects in the field of efficient conversion and utilization of hydrogen energy and energy due to their advantages of structural design and high intrinsic activity.Graphdiyne is a carbon material with independent intellectual property rights in China.Its unique atomic arrangement and uneven surface charge distribution make it have unique chemical and electronic structure,showing high intrinsic activity in catalytic energy,which provides a valuable opportunity for the design and construction of new highefficiency catalysts.In this thesis,based on the unique structure and properties of graphdiyne,four graphdiyne-based catalysts with excellent catalytic performance were prepared,which realized the basic and applied research in the efficient conversion and utilization of hydrogen energy,and clarified the structureactivity relationship and reaction mechanism between the active site structure and performance of graphdiyne-based catalysts in the catalytic process.This thesis is mainly divided into the following parts:Using the unique alkyne-rich structure,pore confinement and non-integer charge transfer effect between graphdiyne and metal atoms,the stable anchoring of metal cerium atoms on the surface of graphdiyne was successfully realized by electrochemical in-situ reduction method,and the graphdiyne-based cerium atom catalyst was obtained.The results show that the significant incomplete charge transfer between graphdiyne and cerium atoms realizes the highly selective activation of water and the generation of hydrogen free radicals.At the same time,the directional charge transfer between sp-C and metal cerium atoms realizes the selective anchoring of olefins,and realizes the high selectivity and high activity cycloalkene hydrogenation reaction in aqueous solution at a low overpotential,and obtains excellent performance.Based on the unique alkyne-rich structure,hole confinement and noninteger charge transfer effect between graphdiyne and metal atoms,the simultaneous stable anchoring of two metal atoms on graphdiyne was successfully realized,and the graphdiyne-based bimetallic atom catalyst was prepared,which realized the highly selective preparation of hydrogen peroxide.The results show that the non-integer charge transfer between graphyne and metal atoms endows the catalyst with excellent electrocatalytic oxygen reduction to hydrogen peroxide performance,and shows high selectivity for electrocatalytic synthesis of hydrogen peroxide in a wide potential range.Based on the strategy of in-situ adsorption-reduction-growth of Pd ions on the surface of graphdiyne,the in-situ controlled growth of Pd quantum dots on the surface of graphdiyne was realized,and a graphdiyne-based Pd metal quantum dot catalyst with high density of Pd metal atomic sites was obtained.The results show that graphdiyne effectively regulates the morphology and structure of the catalyst,and the non-integer charge transfer between graphdiyne and palladium atoms significantly improves the electron transfer ability and intrinsic activity of the catalyst,achieving excellent oxygen reduction activity and stability.A graphdiyne/cuprous oxide nanocrystalline quantum dot catalyst with high-density metal atom sites was designed and synthesized by the strategy of in-situ anchoring-nucleation growth of metal atoms efficiently induced by graphdiyne.It was found that the incomplete charge transfer characteristics between graphdiyne and copper atoms significantly improved the intrinsic activity of the catalyst,and the efficient and highly selective reduction of olefins could be achieved at room temperature and pressure.There is a noninteger charge transfer between graphdiyne and copper atoms,which promotes the interfacial charge redistribution,optimizes the adsorption and desorption of the catalyst on the reaction intermediates,and improves the selectivity and activity of the hydrogenation reaction.