Designer catalysts to kickstart the clean hydrogen economy 

In the race to develop clean-burning carbon-free fuels, it is hard to look past hydrogen. When combusted, the promising fuel’s only emissions are water vapour.  

But until now, hydrogen’s clean credentials have been undermined by the unsustainable way it is produced. “Today, hydrogen is industrially made from methane in a process that generates a huge amount of CO₂,” says Lourdes Vega from the Research and Innovation Centre on CO₂ and Hydrogen (RICH Centre) at Khalifa University. These carbon emissions have so far prevented hydrogen’s adoption as a clean fuel. 

To address this limitation, Vega and her team have designed multi-metallic catalysts that promise to unlock practical, sustainable, carbon-neutral hydrogen production.  

“We have found a way to produce hydrogen in a sustainable manner, using whatever plant-based waste resources are locally available.” 

Lourdes Vega

Using computational rational design—which combines a theoretical understanding of a material’s property and computer power—the researchers identified candidate catalysts for producing hydrogen from bio-oil made from organic waste, offering a cleaner alternative to methane-based methods. “This waste-derived clean hydrogen could particularly be used to decarbonise activities such as heavy transportation that cannot directly use renewable electricity,” Vega says. 

The team’s catalysts were designed to release hydrogen from bio-oil through steam reforming—a widely used industrial process. Although such catalysts have been investigated before, each candidate tested to date has had a fundamental flaw, Vega explains. Nobel metals such as rhodium are highly active catalysts, but prohibitively expensive for industrial-scale use. Nickel catalysts, in contrast, are affordable, but prone to coking—a buildup of solid carbon on the catalyst surface, which gradually chokes their initially strong performance. 

Vega sought to overcome nickel’s limitations by combining it with one or two other metals from a list of 26 candidates, in bimetallic or trimetallic combinations. “It would take a very long time to test all these combinations experimentally, and so we used computation to guide our search,” she says. The team judged each possible catalyst based on factors including its calculated cost, stability, hydrogen production activity, and coking resistance—and identified several highly promising candidates that performed well against all criteria. 

A bimetallic combination of nickel and copper, and a trimetallic combination of nickel, gold and zinc, were standout performers. “We think some of these materials will be a game changer for clean hydrogen production,” Vega says. “I think that we have found a way to produce hydrogen in a sustainable manner, using whatever plant-based waste resources are locally available.” 

In Vega’s lab, work is already underway to make these lead candidate catalysts and confirm their real-world performance. 

Reference

AlAreeqi, S., Ganley, C., Bahamon, D., Polychronopoulou, K., Clancy, P. & Vega, L. F., Rational design of optimal bimetallic and trimetallic nickel-based single-atom alloys for bio-oil upgrading to hydrogen. Nature Commun. 16, 2639, 2025. | Article