立足于前期创新性成果“H2/CO电化学共氧化非线性宏观动力学”和“电化学阻抗谱（EIS）物理解析——系统动态配置法”，针对固体氧化物燃料电池（SOFC）碳氢燃料电催化科学问题，开展H2/CO电化学与传递过程多尺度研究。（1）实现从单一燃料宏观动力学向混合燃料的自适应扩展，解析煤制气中CO电化学反应的增强效应；建立包含表面扩散的宏观连续介质反应流模型，结合纽扣电池和图案电极实验验证。（2）基于第一性原理和ReaxFF反应分子动力学模拟，探究微观尺度H2/CO电催化机理。（3）基于FIB-SEM和相场理论，3D表征和数值重构电极微观结构，分析三相反应界面演化；开展介观孔尺度LBM-EIS计算及物理解析。项目成功实施将建立独特的、可扩展于Ni基碳一电催化的多尺度数值计算框架，对丰富SOFC碳氢燃料反应机理、揭示阳极微结构演化规律，提升国家重大战略需求的煤制气SOFC设计和延寿策略具有重要意义。

This project aims to perform a multi-scale study on the mechanism of H2/CO electrochemistry and transport in Ni-YSZ (yttria-stabilized zirconia) anode, which is a basic topic in science and technology of solid oxide fuel cell (SOFC) using hydrocarbon fuel. The project starts from two our recent innovative achievements, one is the nonlinear global kinetics of H2/CO electrochemical co-oxidation, and the other is configuration of system dynamics (CSD) method, which is a resolving approach for physics-based electrochemical impedance spectra (EIS) calculation. (1) In macroscale: the single-fuel (H2 and CO) global rates of electrochemical oxidation are extended to the hybrid-fuel atmosphere by nonlinear/adaptive superposition with dependence of the operating current density and fuel composition, the enhancement role of the water gas shift reaction on H2/CO competitive electrochemistry is clarified, and surface diffusion is introduced in continuum reactive-flow model. (2) In microscale, based on the first-principle quantum mechanics calculation and the ReaxFF-RMD (reactive molecular dynamics) simulation, the electrocatalytic mechanism of H2/CO is studied in the viewpoint of atomic/molecular interactions, and the heterogeneous elementary reaction mechanism is correlated to the nonlinear hybrid-fuel global kinetics. (3) In mesoscale, the electrode microstructure is characterized by the FIB-SEM (focused ion beam - scanning electron microscopy) technology and numerically reconstructed by the phase-field method, the microstructural evolution and interface characteristics are analyzed, the pore-scale lattice Boltzmann method (LBM) models and physics-based EIS computations are then performed for porous-media flow, multi-component mass transport and nonideal behaviors like the depressed Faradic impedance arc. Coupling the models in different scales closely around the reaction kinetics, we establish a specific multi-scale modeling framework for H2/CO electrochemistry and transport, which is supposed to be extensible to Ni-based C1 catalysis and electrocatalysis. Successful implementation of the project is of great significance to enrich the reaction mechanism of hydrocarbon fuel in SOFCs, reveal the evolution law of Ni-YSZ anode microstructures, and enhance the design and longevity strategy for synthesis-gas SOFC in China's major strategic needs.