In a significant breakthrough for the field of computational chemistry, chemical engineers from the University of Wisconsin-Madison have created a model that elucidates how catalytic reactions work at the atomic level. This newfound understanding could enable engineers and chemists to design improve
University of Wisconsin-Madison chemical engineers have made a breakthrough in computational chemistry by developing a model of catalytic reactions at the atomic scale. This new understanding could lead to more efficient catalysts, tuned industrial processes, and significant energy savings, as catalysis plays a crucial role in producing 90% of the products we encounter in our lives.
In fact, just three catalytic reactions — steam-methane reforming to produce hydrogen, ammonia synthesis to produce fertilizer, and methanol synthesis — use close to 10% of the world’s energy. According to the current rigid-surface model of catalysis, the tightly packed atoms of transition metal catalysts provide a 2D surface that chemical reactants adhere to and participate in reactions. When enough pressure and heat or electricity is applied, the bonds between atoms in the chemical reactants break, allowing the fragments to recombine into new chemical products.
Using a set of special calculations, the team looked at industrially important interactions of eight transition metal catalysts and 18 reactants, identifying energy levels and temperatures likely to form such small metal clusters, as well as the number of atoms in each cluster, which can also dramatically affect reaction rates., used atomically-resolved scanning tunneling microscopy to look at carbon monoxide adsorption on nickel , a stable, crystalline form of nickel useful in catalysis.
Reference: “Formation of active sites on transition metals through reaction-driven migration of surface atoms” by Lang Xu, Konstantinos G. Papanikolaou, Barbara A. J. Lechner, Lisa Je, Gabor A. Somorjai, Miquel Salmeron Manos Mavrikakis, 6 April 2023,The authors acknowledge support from the U.S.
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