Resnick Institute

CO2 Sequestration / Porous Media

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Simulation/Design/Synthesis of Nanocomposites for CO2 Capture and Conversion at Elevated Temperature

This collaboration provides a cohesive 3-year strategy for carbon capture and storage at mid-to-high temperature and includes 3 sub-projects: I: Synthesis and Development of Nanoporous Ca-based Layered Double Hydrate (Ca-LDH) Materials for Mid-to-High Temperature CO2 Capture, II: Simulation/Design/Synthesis of H2 Permeable Membranes at Elevated Temperature, and III: Simulation/Design/Synthesis of Photocatalytic Materials for CO2 Conversion.

In sub-project I, the primary focus is to carry out synthesis and structural characterization of nanoporous Ca-based LDHs, and study CO2 absorption and desorption behavior and related kinetics for mesoporous Ca-based LDH membranes in different settings (pressure, temperature, gas mixtures, cycling etc.). Theoretical simulations will be performed to help in designing chemically stable compounds/membranes that display reversible uptake and release of carbon dioxide at 500~700°C.

The goal of sub-project II is to fabricate composite cermet membranes for hydrogen permeation. We will build a metal-ceramics composite system and perform multi-scale computational simulations on this system with H2/CO2 gas at various ratios and temperatures to study gas selectivity and hydrogen diffusion through the system. The computational results will be compared with experimental ones to validate our predictive approach and models.

In sub-project III, the reaction mechanism for CO2 with H2O and H2 will be determined. Using 2-D periodic models of TiO2, Cu and Pt, we will examine how contact between the semiconductor and metal slabs affects the free metals' band energies and spatial distributions.