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Enabling a hydrogen economy requires the development of materials resistant to hydrogen embrittlement (HE). More than 100 years of research have led to several mechanisms and models describing how hydrogen interacts with lattice defects and…
Novel uses for 2-dimensional materials like graphene and hexagonal boron nitride (h-BN) are being frequently discovered especially for membrane and catalysis applications. Still however, a great deal remains to be understood about the…
In this work we show, by means of a density functional theory formalism, that the simple physical contact between hydrogen terminated boron nitride surfaces gives rise to a metallic interface with free carries of opposite sign at each…
Europium (Eu) intercalation below hexagonal boron nitride (hBN) on an Ir(111) substrate at various Eu coverages is investigated. The structural and electronic properties were examined using low energy electron diffraction (LEED), scanning…
The intercalation-induced phase transition of MoS2 from the semiconducting 2H to the semimetallic 1T' phase has been studied in detail for nearly a decade; however, the effects of a heterointerface between MoS2 and other two-dimensional…
The adsorption of a collagen fragment on both a hydrophobic, hydrogen-terminated and a hydrophilic, natively oxidised Si surface is investigated using all-atom molecular dynamics. While favourable direct protein-surface interactions via…
Aqueous proton transport at interfaces is ubiquitous and crucial for a number of fields, ranging from cellular transport and signaling, to catalysis and membrane science. However, due to their light mass, small size and high chemical…
Graphene - a monolayer of carbon atoms densely packed into a hexagonal lattice - has one of the strongest possible atomic bonds and can be viewed as a robust atomic-scale scaffold, to which other chemical species can be attached without…
The interactions of a hydrophilic surface with water can significantly influence the characteristics of the liquid water interface. In this manuscript, we explore this influence by studying the molecular structure of liquid water at a…
The dissociation of hydrogen molecules on the \gamma-U(100) surface is systematically studied with the density functional theory method. Through potential energy surface calculations, we find that hydrogen molecules can dissociate without…
Current interest in two-dimensional materials extends from graphene to others systems like single-layer hexagonal boron-nitride (h-BN), for the possibility of making heterogeneous structures to achieve exceptional properties that cannot be…
Optical reflectivity contrast provides a simple, fast and noninvasive method for characterization of few monolayer samples of two-dimensional materials. Here we apply this technique to measure the thickness of thin flakes of hexagonal Boron…
An understanding of the CO$_2$ + H$_2$O hydration reaction is crucial for modeling the effects of ocean acidification, for enabling novel carbon storage solutions, and as a model process in the geosciences. While the mechanism of this…
Vertical integration of two-dimensional materials has recently emerged as an exciting method for the design of novel electronic and optoelectronic devices. Using density functional theory, we investigatethe structural and electronic…
The interaction of hydrogen with many transition metal surfaces is characterized by a coexistence of activated with non-activated paths to adsorption with a broad distribution of barrier heights. By performing six-dimensional quantum…
Hydrogel consists of a crosslinked polymer matrix imbibed with a solvent such as water at volume fractions that can exceed 90\%. They are important in many scientific and engineering applications due to their tunable physiochemical…
The storage of hydrogen (H$_2$) is of economic and ecological relevance, because it could potentially replace petroleum-based fuels. However, H$_2$ storage at mild condition remains one of the bottlenecks for its widespread usage. In order…
Liquid crystals alignment on 2D materials is known due to their intrinsic van der Waals interaction. Here, we demonstrate that direction of electric field can tune the alignment of liquid crystal adsorbed on 2D surface. Due to degeneracy of…
Hexagonal boron nitride is widely used as a substrate for two-dimensional materials in both electronic and photonic devices. Here, we demonstrate that two-dimensional hexagonal boron nitride is also an ideal substrate for one-dimensional…
New properties can arise at van der Waals (vdW) interfaces hosting a moir\'e pattern generated by interlayer twist and strain. However, achieving precise control of interlayer twist/strain remains an ongoing challenge in vdW heterostructure…