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Single-atom catalysts (SACs) have attracted ever-growing interest due to their high atom-utilization efficiency and potential for cost-effective of hydrogen production. However, enhancing the hydrogen evolution reaction (HER) performance…
We obtain in a direct and rigorous manner a transition from a stable molecular hydrogen $nH_2$ single chain to the quasiatomic two-chain $2nH$ state. We devise an original method composed of an exact diagonalization in the Fock space…
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…
The dynamical system behaviour and thermal evolution of a homogeneous and isotropic dissipative universe are analyzed. The dissipation is driven by the bulk viscosity $\xi = \alpha \rho^s $ and the evolution of bulk viscous pressure is…
Hydrophobic interactions are central to biological self-assembly and soft matter organization, yet their microscopic origins remain debated. A key hallmark is the strengthening of attraction between hydrophobic solutes with increasing…
Motivated by the possibility of electrochemical control of phase separation, a variational theory of thermodynamic stability is developed for driven reactive mixtures, based on a nonlinear generalization of the Cahn-Hilliard and Allen-Cahn…
Transport and mixing of gas species are of particular interest in planetary environments, where interactions among multiple species can occur within confined or porous media. In this work, we present a novel Smoothed Particle Hydrodynamics…
An energetically balanced, implicit integrator for non-hydrostatic vertical atmospheric dynamics on the sphere is presented. The integrator allows for the exact balance of energy exchanges in space and time for vertical atmospheric motions…
Heterostructures (HSs) formed by the transition-metal dichalcogenides (TMDCs) materials have shown great promise in next-generation optoelectronic and photonic applications. An artificially twisted HS, allows us to manipulate the optical,…
Electron doping is an excellent tuning knob to explore different phases of matter in two-dimensional (2D) materials. For example, tuning the Fermi level at a van Hove singularity in twisted bilayer graphene can enhance electron-electron…
A first principles quantum formalism to describe the non-adiabatic dynamics of electrons and nuclei based on a second quantization representation (SQR) of the electronic motion combined with the usual representation of the nuclear…
We present a theoretical study of the dynamics of H atoms adsorbed on graphene bilayers with Bernal stacking. First, through extensive density functional theory calculations, including van der Waals interactions, we obtain the activation…
Finding and understanding non-Fermi liquid transport behaviors are at the core of condensed matter physics. Most of the existing studies were devoted to the monolayer Hubbard model, which is the simplest model that captures essential…
We have studied the extended Hubbard model with pair hopping in the atomic limit for arbitrary electron density and chemical potential. The Hamiltonian considered consists of (i) the effective on-site interaction U and (ii) the intersite…
Heterogeneous catalysts consisting of supported metallic nanoparticles typically derive exceptional catalytic activity from their large proportion of under-coordinated surface sites which promote adsorption of reactant molecules.…
Bilayer borophene, very recently synthesized on Ag and Cu, possesses extremely flat large surface and excellent conductivity. Besides, the van der Waals gap of bilayer borophene can be intercalated by metal atoms, thereby tailoring the…
A small, bimetallic particle in a hydrogen peroxide solution can propel itself by means of an electrocatalytic reaction. The swimming is driven by a flux of ions around the particle. We model this process for the presence of a monovalent…
The alternative approach to the displacement of gas/liquid equilibrium is developed on the basis of the Clapeyron equation. The phase transition in the system with well-established properties is taken as a reference process to search for…
The problem of parameterizing the interactions of larger scales and smaller scales in fluid flows is addressed by considering a property of two-dimensional incompressible turbulence. The property we consider is selective decay, in which a…
Electron transport in clean 2D systems with weak electron-phonon (e-ph) coupling can transition from an Ohmic to a ballistic or a hydrodynamic regime. The ballistic regime occurs when electron-electron (e-e) scattering is weak whereas the…