Collaborative Research: Integrated Design of Ultrahigh Surface Area Conductive Materials

University Of Texas At Arlington, Arlington TX

Investigators

Abstract

Porous materials have great potential in a number of applications, but many challenges exist in the synthesis and manufacturing of high surface-area porous materials that can operate at high temperatures and conduct electricity. This award supports research aiming to integrate theory, experiment, and computational simulations to understand and enable a new class of high temperature stable and ultrahigh surface area porous materials known as silicon oxycarbides (SiOC). Such porous materials have exciting applications in catalysis, gas separation, sensing, electrodes, molecular sieves, thermal insulation, and micro-reactors. Their high thermal stability will enable new applications under harsh conditions where traditional materials have failed. The program integrates multi-layered education and outreach activities and will provide training to multiple graduate and undergraduate students, in materials experimental and simulation research and across two university campuses.   This project is aimed at understanding the relationship between the composition and structure of SiOC materials, and the potential for synthesizing materials with high surface area, high temperature stability, and high electrical conductivity. The team will create nanosized pores and domains by tailoring polymer precursors, as well as tailoring crosslinking and pyrolysis conditions. By selective removal of phase-separated species, the approach will provide ultrahigh surface area and high temperature stable materials with <5 nm pores and much desired electrical conductivity. Multi-scale atomistic modeling (ab-initio and large-scale molecular dynamics) will couple to experiment and provide insight in bonding characteristics at interfaces between different phases, driving forces for phase segregation, the evolution of the graphitic substructure, as well as macroscopic properties governed at the nanoscale. A coarse-grain model will combine experimental and computational data and provide an unprecedented and unique platform to model and design the polymer-to-ceramic transformation and post-pyrolysis treatment. This research will establish a new paradigm in molecular design and processing of ultrahigh surface area, high temperature materials with electrical conductivity beyond SiOC, such as SiCN, SiOCN, SiBCN, SiOBC, SiAlCN, and SiAlOC.