Feasibility, Safety, and Sustainability Analysis of Metal-Organic Framework (MOF) Synthesis and Industrial Production

Abstract

The energy sector is an imperative for human needs in an industrial society like the present. It is subject to constant change. Nonetheless, more frequent extreme weather events, extreme temperatures and resource scarcity are results of the climate change phenomenon. There are a number of factors that contribute to climate change including greenhouse gas emissions accumulation and rapid increases in energy demand globally. More recently these challenges of climate change have urged global leaders to seek a future of the energy sector focuses on renewable and cleaner energy sources, and to transition from the traditional model of fossil fuels to a significantly decarbonized energy system. The need to transition to a more sustainable model for the U.S. energy system has recently received significant focus in what is known by the energy transition or the decarbonization. According to a consensus study by the National Academies of Sciences, Engineering and Medicine, there are two key components to achieve a smooth but effective and successful decarbonization of the current U.S. energy system: 1) efficient use of the current resources to contribute to meet the energy demand, and 2) use of renewable energy sources, and carbon capture to mitigate the emissions generated by the non-renewable energy sector. To meet both goals the report highlights the exploration and implementation of novel technologies in the coming decades. On of these technologies specifically mentioned are Metal-Organic Frameworks (MOFs). Furthermore, as with any innovative technology, there are challenges associated with safety and sustainability required.

This dissertation work focuses on identifying and studying the feasibility of the MOF technology from a multi-scale perspective and discusses the findings of different analyses focused on various aspects within the MOF production process. This includes the study of thermal stability of MOF by developing a thermal stability prediction model that can be applies to existing and proposed new MOF structures to estimate the range of temperature stability in which each MOF falls into. This novel study found relationships between both atomic and periodic descriptors and the stability range of the compounds. Additionally, this research developed a thorough hazard assessment of the MOF synthesis process. This safety assessment resulted in a thorough identification of the technology readiness level of the MODF technology in terms of the safety of the synthesis process. Finally, this work concludes with a life cycle assessment of the MOF production and the proposal of a multi-scale framework for emerging technologies. The sustainability aspect of this research contributed to identify the highest contribution to environmental effects within the proposed manufactory of MOF compounds.

One of the main motivations of this research is to be an insightful source of the research and development aspect for MOF and similar compounds at an early stage of development using data, information, tools, and standards well known in the chemical and petrochemical industries applied to the case study of MODF: as well as preventing tragic incidents.