February 21, 2024

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Accelerating Low-Cost Catalyst Development for Clean Fuels

Researchers from the United States Department of Energy’s (DOE) Argonne National Laboratory developed a computational model for identifying low-cost catalysts that convert biomass into fuels and valuable chemicals with a minimal carbon footprint in milliseconds rather than months. The computational model was created through simulations on Argonne’s Theta supercomputer. Theta is part of the Argonne Leadership Computing Facility, a U.S. Department of Energy (DOE) Office of Science user facility.

Scientists have devised an artificial intelligence-based model to accelerate the development of a low-cost molybdenum carbide catalyst. The researchers built a library of 20,000 configurations for oxygen binding energies to doped molybdenum carbide.

​”The ultimate goal is to cheaply transform that carbon into valuable products for society, such as biofuel and chemicals such as biodegradable plastic. These goods eliminate the need for fossil fuel,” explained MSD group head Rajeev Assary.

Carbon-rich materials, such as corn, soybeans, sugar cane, switchgrass, algae, and other plant matter, can be turned into liquid fuels and chemicals with various applications. In the United States, for example, there is enough biomass to provide renewable jet fuel for all air traffic. However, a key impediment is the need for suitable, low-cost catalysts to convert biomass into biofuel or other valuable products.

Scientists can make pyrolysis oil, a petroleum-like substance, by heating raw biomass to high temperatures. However, the final product has a significant oxygen concentration. That oxygen is undesired and thus eliminated via a process facilitated by employing a molybdenum carbide catalyst. However, the surface of this catalyst absorbs oxygen atoms, which aggregate on the surface and decrease catalyst function.

One potential remedy is to add a small quantity of a new element, such as nickel or zinc, to the molybdenum carbide. This dopant element weakens the bonding of the oxygen atoms on the catalyst surface, preventing it from becoming poisonous.

“The issue is finding the correct combination of dopant and surface structure,” Doan noted. “The structure of molybdenum carbide is quite intricate. As a result, we used supercomputing and theoretical calculations to predict the behaviour of not only surface atoms associating with oxygen, but also atoms nearby.”

The researchers used an artificial intelligence-based model to create simulations considering several dozen dopant elements and over a hundred different placements for each dopant on the catalyst surface. The database was then utilised for training a deep learning model. Deep learning is a type of machine learning in which the computer first analyses a vast sample set of data before learning to solve issues. “Rather than being limited to evaluating a few thousand catalyst structures over months with conventional computational methods, we can now do exact and cost-effective measurements for tens of thousands of configurations in milliseconds with our deep learning model,” said Hieu Doan, an assistant scientist in Argonne’s Materials Science Division (MSD). “It’s materials screening on crack.”

Their atomic-scale simulations and deep-learning model results were submitted to the Chemical Catalysis for Bioenergy Consortium. Next, they will conduct tests to examine several potential catalysts.

“We plan to handle over a million configurations and other binding atoms, such as hydrogen, shortly,” Assary said. “We also aim to apply this same computational technique to catalysts for other decarbonisation technologies, such as water-to-clean hydrogen fuel conversion.”

The team’s findings were published in Digital Discovery, the Royal Society of Chemistry journal. Aside from Assary and Doan, Chenyang Li, Logan Ward, Mingxia Zhou, and Larry Curtiss contributed.

This study was financed by the DOE Office of Energy Efficiency and Renewable Energy, Bioenergy Technologies Office. The research was conducted due to the team’s participation in the DOE’s Consortium for Computational Physics and Chemistry, which aimed to develop bioenergy technology as an alternative to fossil fuels.

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Qlik’s vision is a data-literate world, where everyone can use data and analytics to improve decision-making and solve their most challenging problems. A private company, Qlik offers real-time data integration and analytics solutions, powered by Qlik Cloud, to close the gaps between data, insights and action. By transforming data into Active Intelligence, businesses can drive better decisions, improve revenue and profitability, and optimize customer relationships. Qlik serves more than 38,000 active customers in over 100 countries.

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CTC Global Singapore, a premier end-to-end IT solutions provider, is a fully owned subsidiary of ITOCHU Techno-Solutions Corporation (CTC) and ITOCHU Corporation.

Since 1972, CTC has established itself as one of the country’s top IT solutions providers. With 50 years of experience, headed by an experienced management team and staffed by over 200 qualified IT professionals, we support organizations with integrated IT solutions expertise in Autonomous IT, Cyber Security, Digital Transformation, Enterprise Cloud Infrastructure, Workplace Modernization and Professional Services.

Well-known for our strengths in system integration and consultation, CTC Global proves to be the preferred IT outsourcing destination for organizations all over Singapore today.

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Planview has one mission: to build the future of connected work. Our solutions enable organizations to connect the business from ideas to impact, empowering companies to accelerate the achievement of what matters most. Planview’s full spectrum of Portfolio Management and Work Management solutions creates an organizational focus on the strategic outcomes that matter and empowers teams to deliver their best work, no matter how they work. The comprehensive Planview platform and enterprise success model enables customers to deliver innovative, competitive products, services, and customer experiences. Headquartered in Austin, Texas, with locations around the world, Planview has more than 1,300 employees supporting 4,500 customers and 2.6 million users worldwide. For more information, visit www.planview.com.

SUPPORTING ORGANISATION

SIRIM is a premier industrial research and technology organisation in Malaysia, wholly-owned by the Minister​ of Finance Incorporated. With over forty years of experience and expertise, SIRIM is mandated as the machinery for research and technology development, and the national champion of quality. SIRIM has always played a major role in the development of the country’s private sector. By tapping into our expertise and knowledge base, we focus on developing new technologies and improvements in the manufacturing, technology and services sectors. We nurture Small Medium Enterprises (SME) growth with solutions for technology penetration and upgrading, making it an ideal technology partner for SMEs.

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HashiCorp provides infrastructure automation software for multi-cloud environments, enabling enterprises to unlock a common cloud operating model to provision, secure, connect, and run any application on any infrastructure. HashiCorp tools allow organizations to deliver applications faster by helping enterprises transition from manual processes and ITIL practices to self-service automation and DevOps practices. 

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IBM is a leading global hybrid cloud and AI, and business services provider. We help clients in more than 175 countries capitalize on insights from their data, streamline business processes, reduce costs and gain the competitive edge in their industries. Nearly 3,000 government and corporate entities in critical infrastructure areas such as financial services, telecommunications and healthcare rely on IBM’s hybrid cloud platform and Red Hat OpenShift to affect their digital transformations quickly, efficiently and securely. IBM’s breakthrough innovations in AI, quantum computing, industry-specific cloud solutions and business services deliver open and flexible options to our clients. All of this is backed by IBM’s legendary commitment to trust, transparency, responsibility, inclusivity and service.

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