相关论文: Digging its own Site: Linear Coordination Stabiliz…
A simple method for the preparation of PdCo@Pd core-shell nanoparticles supported on carbon has been developed using an adsorbate-induced surface segregation effect. The stability and electrocatalytic activity for the oxygen reduction of…
Metal oxides have been extensively investigated and applied in environmental remediation and protection, energy conversion and storage. Most of these diverse applications are results of a large diversity of the electronic states of metal…
Silver chromate ($\mathrm{Ag_{2}CrO_{4}}$) has attracted considerable attention in recent years due to its promising photocatalytic performance, which strongly depends on the crystallographic orientation of its exposed surfaces. A detailed…
Platinum step edges dominate electrocatalytic activity in fuel cells and electrolysers, yet their atomistic electrochemical behaviour remains poorly understood. Here, we employ \textit{ab initio} molecular dynamics under controlled…
a-Quartz surfaces functionalized with hydroxyl and methyl groups provide a versatile platform for controlling interfacial properties critical to applications such as catalysis, protective coatings, and energy conversion. The arrangement of…
The adsorption profiles and electronic structures of Pt$_n$ (n = 1--4) clusters on stoichiometric, reduced and reconstructed rutile TiO$_2$(110) surfaces were systematically studied using on site d-d Coulomb interaction corrected hybrid…
Diamond-like carbon (DLC) films are synthesized on Si using plasma enhanced chemical vapor deposition. The role of substrate bias and nitrogen doping on the structural evolution and local elastic modulus of DLC films are systematically…
The accuracy of reaction energy profiles calculated with multi-configurational electronic structure methods and corrected by multi-reference perturbation theory depends crucially on consistent active orbital spaces selected along the…
Silicon-oxygen compounds are among the most important ones in the natural sciences, occurring as building blocks in minerals and being used in semiconductors and catalysis. Beyond the well known silicon dioxide, there are phases with…
MoS2 nanoparticles are proven catalysts for processes such as hydrodesulphurization and hydrogen evolution, but unravelling their atomic-scale structure under catalytic working conditions has remained significantly challenging. Ambient…
In this paper we study a catalytically-activated A + A \to 0 reaction taking place on a one-dimensional regular lattice which is brought in contact with a reservoir of A particles. The A particles have a hard-core and undergo continuous…
Thin film synthesis methods developed over the past decades have unlocked emergent interface properties ranging from conductivity to ferroelectricity. However, our attempts to exercise precise control over interfaces are constrained by a…
Using an artificial neural-network machine learning interatomic potential, we have performed molecular dynamics simulations to study the structure and dynamics of Fe90Si3O7 liquid close to the Earth's liquid core conditions. The simulation…
The photochemical CO2 reduction reaction represents a zero-carbon pathway for converting CO2 into value-added chemicals, yet its industrial implementation has been constrained by low selectivity and product diversity. Dirac nodal arc…
Knowledge of the atomic geometry of a surface is a prerequisite for any detailed understanding of the surface's electronic structure and chemical properties. Previous studies have convincingly demonstrated that density functional theory…
Cold atoms, driven by a laser and simultaneously coupled to the quantum field of an optical resonator, can self-organize in periodic structures. These structures are supported by the optical lattice, which emerges from the laser light they…
Stable, single-molecule conducting-bridge configurations are typically identified from peak structures in a conductance histogram. In previous work on Pt with H$_2$ at cryogenic temperatures it has been shown that a peak near 1 $G{_0}$…
Establishing a mapping between nanocatalysts structure and their catalytic properties is essential for efficient design. To this end, we demonstrate the accuracy of a general machine learning framework on a representative and challenging…
We propose a general framework for solving inverse self-assembly problems, i.e. designing interactions between elementary units such that they assemble spontaneously into a predetermined structure. Our approach uses patchy particles as…
We investigate the adsorption of cobalt phthalocyanine (CoPc) molecules on a thin layer of cobalt oxide grown on Ir(100). To that end we compare the results of low-temperature scanning tunneling microscopy (STM) with those of ab-initio…