Related papers: Design and control of dynamical quantum processes …
Photoreforming is a sustainable photocatalytic process that degrades plastic waste while simultaneously producing hydrogen (H2) from water. However, this process has received limited attention due to the scarcity of effective catalysts…
The kinetics of the OH + CO reaction, fundamental to both atmospheric and combustion chemistry, are complex due to the formation of the HOCO intermediate. Despite extensive studies on this reaction, HOCO has not been observed at thermal…
We report a quantitative experimental study of the crystallization kinetics of supercooled quantum liquid mixtures of para-hydrogen (pH$_2$) and ortho-deuterium (oD$_2$) by high spatial resolution Raman spectroscopy of liquid microjets. We…
We report the first six-dimensional quantum dynamical calculations of dissociative adsorption and associative desorption. Using a potential energy surface obtained by density functional theory calculations, we show that the initial decrease…
We present quantum dynamical calculations that describe the rotational excitation of H$_2$O due to collisions with H atoms. We used a recent, high accuracy potential energy surface, and solved the collisional dynamics with the…
A yield stress fluid has a critical stress above which the material starts to flow. Typically, the yield stress behaviour is captured in the Herschel-Bulkley (HB) model, which assumes a constant yield stress as material parameter. It is not…
Rate coefficients for rotational transitions in H_2 induced by H_2 impact are presented. Extensive quantum mechanical coupled-channel calculations based on a recently published (H_2)_2 potential energy surface were performed. The potential…
Spin-bearing molecules can be stabilized on surfaces and in junctions with desirable properties such as a net spin that can be adjusted by external stimuli. Using scanning probes, initial and final spin states can be deduced from…
This paper presents the design and analysis of a Hybrid High-Order (HHO) approximation for a distributed optimal control problem governed by the Poisson equation. We propose three distinct schemes to address unconstrained control problems…
Cross sections for the rotational (de)excitation of CO by ground state para- and ortho-H_2 are obtained using quantum scattering calculations for collision energies between 1 and 520 cm^{-1}. A new CO-H_2 potential energy surface is…
The transition to sustainable green hydrogen production demands innovative electrocatalyst design strategies that can overcome current technological limitations. This study introduces a comprehensive data-driven approach to predicting and…
The reaction between atomic oxygen and molecular hydrogen is an important one in astrochemistry as it regulates the abundance of the hydroxyl radical and serves to open the chemistry of oxygen in diverse astronomical environments. However,…
This study investigates the catalytic degradation of ground-level ozone on low-index stoichiometric and reduced CeO$_2$ surfaces using first-principles calculations. The presence of oxygen vacancies on the surface enhances the interaction…
The quantitative correlation of the catalytic activity with microscopic structure of heterogeneous catalysts is a major challenge for the field of catalysis science. It requests synergistic capabilities to tailor the structure with atomic…
Optically addressable spins at material surfaces have represented a long-standing ambition in quantum sensing, providing atomic resolution and quantum-limited sensitivity. However, they are constrained by a finite depth at which the quantum…
Manipulation of octahedral distortion at atomic length scale is an effective means to tune the physical ground states of functional oxides. Previous work demonstrates that epitaxial strain and film thickness are variable parameters to…
The interpretation of water line emission from existing observations and future HIFI/Herschel data requires a detailed knowledge of collisional rate coefficients. Among all relevant collisional mechanisms, the rotational (de)excitation of…
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…
We investigate, using a recently developed model of liquid state theory describing the rheology of dense granular flows, how a yield stress appears in granular matter at the yielding transition. Our model allows us to predict an analytical…
We show that when TiO$_2$ anatase (001) is exposed to hydrogen plasma that the pristine surface termination becomes unfavorable to another, slightly modified, surface. On this modified surface the topmost TiO$_2$ layer is intact but out of…