相关论文: Single-Atom Catalysis: Insights from Model Systems
In low energy atom-surface scattering, it is possible for the atom to be reflected in a region of attractive potential with no classical turning point. This phenomenon has come to be known as quantum reflection and it can reduce the…
Electrons in solids owe their properties to the periodic potential landscapes they experience. The advent of moir\'e lattices has revolutionized our ability to engineer such landscapes on nanometer scales, leading to numerous groundbreaking…
Complex organic molecules (COMs), the building blocks of life, have been extensively detected under various physical conditions, from quiescent clouds to star-forming regions. They therefore serve as excellent tracers for the local physical…
Cooling and trapping of atoms by light has enabled one to build and manipulate quantum systems at the single atom level. Such a bottom-up approach becomes one of the fascinating challenges toward scalable and highly controllable quantum…
In this paper we investigate by means of first-principles density functional theory calculations the (111) surface of the Ag-Cu alloy under varying conditions of pressure of the surrounding oxygen atmosphere and temperature. This alloy has…
Engineering liquid metal alloys offers a transformative pathway for plasma-facing components (PFC) by enabling chemically tailored surfaces that can simultaneously optimize plasma-material interactions, reduce divertor heat flux, and…
Tandem catalysis involves two or more catalysts arranged in proximity within a single reaction vessel, with the aim of synergistically aligning the catalysts' reaction pathways to maximize overall system performance. This study presents a…
A scattering model is developed for ultracold molecular collisions, which allows inelastic processes, chemical reactions, and complex formation to be treated in a unified way. All these scattering processes and various combinations of them…
Chemical reactions on metal surfaces are important in various processes such as heterogeneous catalysis and nanostructure growth. At moderate or lower temperatures, these reactions generally follow the minimum energy path and temperature…
Computational modeling is an important aspect of the research on nuclear waste materials. In particular, atomistic simulations, when used complementary to experimental efforts, contribute to the scientific basis of safety case for nuclear…
Proliferating cells properly divide into their daughter cells through a process that is mediated by kinetochores, protein-complexes that assemble at the centromere of each sister chromatid. Each kinetochore has to establish a tight bipolar…
Solid solution is an important way to enhance the structural and functional performances of materials. In this work, we develop a structural modeling approach to solid solutions based on the similar atomic environment (SAE). We propose the…
A "super-atom" conceptual interface between chemistry and physics is proposed in order to assist in the search for higher TC superconductors. High-TC superconductivity HTSC is articulated as the entanglement of two disjoint electronic…
Single-sided aluminized polyimide films (SAPF) are widely used in thermal management of aerospace systems. Although the reliability of SAPF in space environments has been thoroughly studied, its reliability in ground environments during…
We investigate limit models resulting from a dimensional analysis of quite general heterogeneous catalysis models with fast sorption (i.e.\ exchange of mass between the bulk phase and the catalytic surface of a reactor) and fast surface…
We introduce a simple model of heterogeneous catalysis on a disordered surface which consists of two types of randomly distributed sites with different adsorption rates. Disorder can create a reactive steady state in situations where the…
Understanding and controlling the atomic structure of polar oxide surfaces is essential for unraveling surface reactivilty and designing advanced catalytic materials. Among these, the polar CeO2(100) surface is a prototypical and…
Astrochemical surface reactions are thought to be responsible for the formation of complex organic molecules, which are of potential importance for the origin of life. In a situation, when the chemical composition of dust surfaces is not…
The hydrogen-terminated Silicon(100)-2x1 surface (H-Si(100)-2x1) provides a promising platform for the development of atom scale devices, with recent work showing their creation through precise desorption of surface hydrogen atoms. While…
Materials with bespoke properties have long been identified by computational searches, and their experimental realisation is now coming within reach through autonomous laboratories. Scattering experiments are central to verifying the atomic…