A multiobjective closed-loop approach towards autonomous discovery of electrocatalysts for nitrogen reduction

Kavalsky, Lance; Hegde, Vinay I.; Meredig, Bryce; Viswanathan, Venkatasubramanian

doi:10.1039/d3dd00244f

Digital Discovery

2024

DOI: 10.1039/d3dd00244f

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A multiobjective closed-loop approach towards autonomous discovery of electrocatalysts for nitrogen reduction

Lance Kavalsky,

Vinay I. Hegde,

Bryce Meredig

et al.

Abstract: Electrocatalyst discovery is an inherently multiobjective challenge that can benefit from closed-loop approaches towards acceleration. However, previous computational closed-loop efforts for electrocatalysis often focus on a single objective to be...

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Electrowinning for Room-Temperature Ironmaking: Mapping the Electrochemical Aqueous Iron Interface

Kavalsky,

Viswanathan

2024

J. Phys. Chem. C

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A promising route toward room-temperature ironmaking is electrowinning, where iron ore dissolution is coupled with cation electrodeposition to grow pure iron. However, poor faradaic efficiencies against the hydrogen evolution reaction (HER) is a major bottleneck. To develop a mechanistic picture of this technology, we conduct a first-principles thermodynamic analysis of the Fe110 aqueous electrochemical interface. Constructing a surface Pourbaix diagram, we predict that the iron surface will always drive toward adsorbate coverage. We calculate theoretical overpotentials for terrace and step sites and predict that growth at the step sites are likely to dominate. Investigating the hydrogen surface phases, we model several hydrogen absorption mechanisms, all of which are predicted to be endothermic. Additionally, for HER we identify step sites as being more reactive than on the terrace and with competitive limiting potentials to iron plating. The results presented here further motivate electrolyte design toward HER suppression.

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Electrowinning for Room-Temperature Ironmaking: Mapping the Electrochemical Aqueous Iron Interface

Kavalsky,

Viswanathan

2024

J. Phys. Chem. C

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A multiobjective closed-loop approach towards autonomous discovery of electrocatalysts for nitrogen reduction

Abstract: Electrocatalyst discovery is an inherently multiobjective challenge that can benefit from closed-loop approaches towards acceleration. However, previous computational closed-loop efforts for electrocatalysis often focus on a single objective to be...

Cited by 1 publication

References 55 publications

Electrowinning for Room-Temperature Ironmaking: Mapping the Electrochemical Aqueous Iron Interface

Electrowinning for Room-Temperature Ironmaking: Mapping the Electrochemical Aqueous Iron Interface

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