DOE catalyst property database can accelerate biofuels research

By Zia Abdullah, laboratory program manager, National Renewable Energy Laboratory | January 14, 2022

Perhaps worse than reinventing the wheel is being forced to reinvent the wheel. Unfortunately, that has been a reality for many scientists working to develop catalysts used to upgrade waste or biomass resources into climate-friendly biofuels.

Gathering and analyzing existing catalyst data usually means digging through stacks of journal articles, a slow and painstaking process requiring close scrutiny. It’s no wonder that many scientists find it faster to start from scratch and simply measure the same data themselves. In practice, this duplication of efforts can translate into years’ worth of redundant work—and even millions of dollars.

This is no recipe for rapidly growing the biofuel industry, a key part of ambitious targets to decarbonize aviation with net-zero and carbon-negative sustainable aviation fuel.

It’s a practical problem that merits a practical solution: the Catalyst Property Database (CPD).

 

A public online library of catalyst property data

First released in September 2020 with the support of the U.S. Department of Energy Bioenergy Technologies Office, the CPD is an online library of catalyst property data developed by a team at NREL led by Kurt Van Allsburg and Carrie Farberow.

The tool adds to a robust portfolio of capabilities offered by the Chemical Catalysis for Bioenergy Consortium (ChemCatBio). ChemCatBio works to decarbonize the economy by accelerating the development of catalytic technologies that convert biomass and waste resources into renewable fuels and chemicals.

The CPD advances that mission by making it faster and cheaper to identify the right catalyst formula for specific biofuel production processes. Officially open to external uploads in September 2021, the CPD stands to accelerate biofuels research even more.

Here are three reasons why:

 

1. Valuable catalyst data is only a search away

Around the world, countless scientists are collaborating on needed technologies for reducing carbon emissions across the global economy. In biofuels research, that joint effort has yielded promising breakthroughs in the design of catalysts—materials, often based on transition metals, that are used to speed up the conversion of biomass into biofuels.

But such dramatic progress has also led to dizzying numbers of research articles. With thousands of high-quality papers published every year, each containing numerous pieces of useful data, it can be challenging to efficiently find and build on those data and insights.

With the CPD, valuable data is never more than a quick search away—no poring over papers required. The literature mining has already been done by the CPD, and the journal article source is just one click away when needed.

The tool’s clean, modern interface enables researchers to quickly filter and define research results to match their own requirements. They can search detailed metadata on catalysts directly rather than combing through journal articles. They can review relevant details, such as catalyst composition and adsorbate surface coverage, on a growing number of catalysts.

Now open to the public, data uploads, as well as the breadth and detail of that data, stand to grow substantially.

 

2. Benchmark and start up new biofuel projects faster

Simply finding a journal article with catalyst data is not enough. Scientists must also make sure its data and results are compatible with their own study, finding answers to questions such as:

    •Were experiments performed under similar conditions (temperature, pressure, solvent)?

    •Was the same software with comparable methods used for computational results?

    •Do units and definitions match up?

Without the CPD, those questions aren’t easy to answer, making it time-consuming to use previously published data as a benchmark. The result? More time spent filtering existing data and less time studying new catalysts.

The CPD standardizes catalyst data so it’s accessible to any study and to any researcher. It does this through rules on uploading data, as well as standard naming practices that make search results predictable and reliable. In this way, users have more confidence in data that has already been collected. They can easily share, cite, and build upon the work of other catalyst researchers.

 

3. Uncover hidden relationships that guide catalyst discovery

The United States has ample supplies of renewable resources that can be upgraded into sustainable biofuels. These resources have diverse properties and chemistries. Some may have high levels of oxygen and water. Others could contain impurities, have diverse chemical functionalities, or exhibit other unique attributes.

It’s not surprising, then: researchers face a slow, difficult process to design catalysts that can accommodate these diverse traits.

By using the CPD’s growing set of catalyst data, researchers are better equipped to uncover relationships between catalyst properties and targeted catalytic reactions to:

  1. Assemble a dataset of past results much faster
  2. Use that dataset to build models to confirm a hypothesized relationship
  3. Confirm relationships that can help identify the most promising catalyst formulations to be made and tested in the lab
  4. Feed these data back into the CPD to support further studies.

As more types of experimental and computational data are added to the CPD, it is likely that new types of relationships will be discovered. For example, researchers can use easy-to-measure results (like a chemical or physical property of a catalyst) to predict hard-to-measure reactor performance (such as catalyst activity with real biomass feeds).

 

Drive catalysis innovation through the CPD virtual library

Scientific breakthroughs are cultivated in strong research communities where data and insights can be readily shared, scrutinized, and cited.

As a virtual library designed to make catalyst data easier to find and utilize, the CPD is fertile ground for driving similar innovations in catalysis. This helps scientists focus on what’s most important: developing the next generation of catalytic technologies needed to rapidly decarbonize the global economy.

With upcoming expansions and future data types, NREL’s team aims to deepen the CPD’s practical value to the research community. These include:

    •User interface and search improvements

    •More data from the literature

    •A feature to convert adsorption energies between different gas-phase references

    •A pilot of machine learning technologies to rapidly screen data

    •A dataset on reducing catalyst deactivation from contaminants and carbon buildup.

Together, these efforts support ChemCatBio’s long-term vision for a powerful Catalyst Design Engine. Built on the foundation of the CPD and CatCost, this design engine will consider all available cost and performance data to recommend new catalysts for a researcher’s biofuel application.

That is another step toward guiding catalyst discovery, accelerating the pace of biofuels research to build a flourishing bioeconomy, faster.

 

 

 

 
 
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