New method improves ability to predict metal reactions with water



Researchers have developed a new computational method that combines two techniques to make predictions faster, less costly and more effective.

The findings could have a wide range of applications, including design of bridges and aircraft engines.

Every metal except precious metals like gold and silver reacts with water, said Doug Keszler, from Oregon State’s College of Science.

Keszler said, when metals dissolved in water, the chemical assumption of metal dissolves to form a simple salt.

In many cases, it initially dissolves to form a complex cluster that contains many metal atoms.


Now, we can predict the types of clusters that exist in solution, therefore furthering the understanding of metal dissolution from a computational point of view.

Studying aqueous metal oxide and hydroxide clusters from Group 13 elements, aluminum, gallium, indium and thallium, scientists coupled quantum mechanical calculations with a group additivity approach to create Pourbaix diagrams.

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With this new approach, researchers arrive at a quantitative evaluation of cluster stability as a function of pH and concentration.

Understanding clusters is critical because they play in chemical processes ranging from biomineralization to solution-deposition of thin films for electronics applications. And characterizing corrosion stems from being able to depict metals’ stable phases in water.

These examples are not merely hypothetical. Most Pourbaix diagrams do not include these metal clusters and hence our understanding of metal dissolution and reaction with water has been lacking.

Researchers uncovered a fast and accurate formalism for simulating these clusters in the computer, which will transform our abilities to predict how metals react in water.

More information: [Nature Communications]