Exploring inhomogeneous surfaces: Ti-rich SrTiO(110) reconstructions active learning.

The investigation of inhomogeneous surfaces, where various local structures coexist, is crucial for understanding interfaces of technological interest, yet it presents significant challenges. Here, we study the atomic configurations of the (2 × ) Ti-rich surfaces at (110)-oriented SrTiO by bringing together scanning tunneling microscopy and transferable neural-network force fields combined with evolutionary exploration. We leverage an active learning methodology to iteratively extend the training data as needed for different configurations.

Effect of Different InO(111) Surface Terminations on CO Adsorption.

InO-based catalysts have shown high activity and selectivity for CO hydrogenation to methanol; however, the origin of the high performance of InO is still unclear. To elucidate the initial steps of CO hydrogenation over InO, we have combined X-ray photoelectron spectroscopy and density functional theory calculations to study the adsorption of CO on the InO(111) crystalline surface with different terminations, namely, the stoichiometric, reduced, and hydroxylated surface. The combined approach confirms that the reduction of the surface results in the formation of In adatoms and that water dissociates on the surface at room temperature.

Mussel adhesion: A fundamental perspective on factors governing strong underwater adhesion.

Protein-based underwater adhesives of marine organisms exhibit extraordinary binding strength in high salinity based on utilizing a variety of molecular interaction mechanisms. These include acid-base interactions, bidentate bindings or complex hydrogen bonding interactions, and electrochemical manipulation of interfacial bonding. In this Perspective, we briefly review recent progress in the field, and we discuss how interfacial electrochemistry can vary interfacial forces by concerted tuning of surface charging, hydration forces, and tuning of the interfacial ion concentration.

Mechanistic understanding of catechols and integration into an electrochemically cross-linked mussel foot inspired adhesive hydrogel.

Catechol reaction mechanisms form the basis of marine mussel adhesion, allowing for bond formation and cross-linking in wet saline environments. To mimic mussel foot adhesion and develop new bioadhesive underwater glues, it is essential to understand and learn to control their redox activity as well as their chemical reactivity. Here, we study the electrochemical characteristics of functionalized catechols to further understand their reaction mechanisms and find a stable and controllable molecule that we subsequently integrate into a polymer to form a highly adhesive hydrogel.

Visualization of Ion|Surface Binding and In Situ Evaluation of Surface Interaction Free Energies via Competitive Adsorption Isotherms.

Function and properties at biologic as well as technological interfaces are controlled by a complex and concerted competition of specific and unspecific binding with ions and water in the electrolyte. It is not possible to date to directly estimate by experiment the interfacial binding energies of involved species in a consistent approach, thus limiting our understanding of how interactions in complex (physiologic) media are moderated. Here, we employ a model system utilizing polymers with end grafted amines interacting with a negatively charged mica surface.