Multi-Scale Methods in Catalysis : Latest Advances and Prospects

Dear Colleagues,

Multiscale methods can provide valuable insights into understanding the heterogeneous catalytic systems and benefit effective design of both catalysts and reactors to improve their performance. The term “multiscale” denotes a system that spans orders of magnitude in length and time scales. At the atomistic level, substrates diffuse to the active sites of catalysts where chemical reactions occur. The active catalysts usually are incorporated on the mesoporous support particle that consists of pores with a diameter of ~10 nm and has a size of ~1 μm itself. A small reactor, with dimensions being at least ~10 cm, may contain thousands of particles.

The physicochemical properties of the catalysts can be investigated using multiscale chemical imaging approaches. For instance, nanotomographic transmission X-ray microscopy (TXM) can characterize the structure and distribution of aggregated nanoparticles within a ~10 μm catalyst particle. Scanning transmission X-ray microscopy (STXM) can be applied to provide insight into the chemical information on the nanoparticles with ~10 nm resolution. Combined with electron energy loss spectroscopy (EELS), scanning transmission electron microscopy spectroscopy (STEM-EELS) can achieve high-resolution elemental information at ~1 nm resolution. Additionally, the performance and durability of the catalysts can be evaluated in the laboratory and pilot plant under real reaction conditions.

From a modeling standpoint, substrate diffusion can be evaluated from the molecular dynamics (MD) simulations. The energy landscapes can be derived from the density functional theory (DFT) and the reactive MD to understand reaction mechanisms. The diffusion and reactions can also be studied using the coarse-grained (CG) models at the nanoscale. Finite element method (FEM) models can be used in both the particle scale and the reactor scale to explore the transport effect. Computational fluid dynamics (CFD) models at the reactor scale can provide invaluable insight into optimizing reaction conditions to improve the process efficiency. Furthermore, these can be combined with the techno-economic analysis (TEA) of the integrated process at the industrial scale.

The multiscale methods are able to guide catalyst design from the atomistic scale to process design at the reactor scale. This Special Issue will be focused on “Multiscale Methods in Catalysis”, featuring the latest advances both in experimental and modeling scenarios. Research findings focusing on the fundamental investigation of the catalysts, such as characterizations, applications, and development of catalysts, using a multiscale approach are of primary interest for this Special Issue.

Dr. Calvin Mukarakate
Dr. Lintao Bu
Guest Editors

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• Multiscale characterization and analysis
• Multiscale modeling
• Energy and environmental catalysis
• Biocatalysis and enzyme catalysis
• Fuel cell catalysts and membranes
• Carbon capture/CO2 utilization
• Catalysis for biomass conversion
• Catalysis of plastic waste
• Catalysis in organic and polymer chemistry