Unraveling the Role of Reaction Environment during the Upgrading of Bio-Oil to Usable Biofuels: A First Principles Multi-Scale Modeling Approach
EMSL Project ID
51731
Abstract
Tackling climate change and environmental protection is one of the chief Sustainable Development Goals identified by United Nation at the nexus of social and economic factors across the globe. Lignocellulosic biomass has been recognized as the sustainable alternative that has the ability to the impact our future energy resources. Owing to its abundance, biomass has always been part of human history to provide energy generally via direct burning. However, we need to go beyond the conventional methods to efficiently utilize its potential, where catalysis can play a central role to accelerate the production of energy, commodity chemicals and value-added products from these sources. Moreover, catalytic biomass conversion to fuels could produce energy in carbon-neutral and even carbon negative ways minimizing the overall carbon footprint in the atmosphere. One of the grand challenges in the design of catalysts for the direct upgrading of biomass is the presence of an insurmountable and diverse array of hydrocarbons along with the mixture of oxygenated compounds produced during its thermochemical treatment. The high oxygen content of functional groups like aldehydes, ketones, acids that require catalytic upgrading, in the form of selective hydrogenation in order to produce sustainable biofuels and bioproducts, further complicates the design of effective hydrogenating catalysts due to the complexity and heterogeneity of the biomass feedstocks. The design of hydrogenation catalysts must be able to selectively target the C-O bonds in these compounds, while minimizing its hydrogen consumption and thus upgrading cost. The transfer of hydrogen to bio-based oxygen functional groups at the catalyst surface can be significantly enhanced through solvent effects at the liquid-solid interface but at the cost of increased design variables for catalysis. To fully optimize the catalyst performance, there is a critical need to gain fundamental insight into the atomistic-scale elementary reduction reactions occurring at the liquid-solid interface. For competitive fuel generation from sustainable biomass-derived sources, we aim at probing the scientific questions related to the atomistic-scale interplay between polar protic solvents and metal surfaces during elementary hydrogen transport, C-H and O-H formation reactions under realistic hydrogenation conditions. The objective of the proposed work is to investigate the key factors existing at the reactant-surface interface such as ad-species lateral interactions, coverage distribution of adsorbates, the presence of dopants in the metal and the influence of water or other solvents on the elementary pathways and rate-limiting step during the hydrotreating process. The central hypothesis of this work is that the interaction between the reactants as well as with their reaction environment can be directed to activate the C-O bond in oxygenates toward its selective reduction to the desired product. We propose to use the computational resources available at EMSL to understand the atomistic interactions that are associated with the catalytic conversion of biomass. We will be closely to collaborate with experimentalists to model catalysts so as to reduce both the computational expense and experimental efforts in characterizing such complex systems. We have a team with rich experience in application and science of heterogeneous catalysis along with record of collaborating with EMSL staff in producing high impact science, particularly related to the catalytic upgrading of bio-oils, and an outstanding expertise in the tools required to accomplish the objectives of the proposed studies in stipulated time.
Project Details
Start Date
2020-10-15
End Date
2021-09-30
Status
Closed
Released Data Link
Team
Principal Investigator
Co-Investigator(s)
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