相关论文: Potential-Programmed Operando Ensembles Govern Nit…
The nitrogen reduction reaction (NRR), as an efficient and green pathway for ammonia synthesis, plays a crucial role in achieving on-demand ammonia production. This study proposes a novel design concept based on dual-iron atomic sites and…
Nanometric solid solution alloys are utilized in a broad range of fields, including catalysis, energy storage, medical application, and sensor technology. Unfortunately, the synthesis of these alloys becomes increasingly challenging as the…
The ground state of the negatively charged NV center forms a spin-1 manifold providing a versatile platform for sensing and information processing. Here we present a scheme for implementing fast arbitrary qutrit gates in the low-field…
Ammonia, a versatile compound that can be used as a fertilizer, chemical or fuel, has since long been produced through the energy-intensive Haber-Bosch process. Recently, the electrochemical nitrate reduction reaction (NO3RR) using…
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…
Ensembles of nitrogen-vacancy (NV) centers in diamond are a well-established platform for quantum magnetometry under ambient conditions. One challenge arises from the hyperfine structure of the NV, which, for the common $^{14}$N isotope,…
Converting earth-abundant dinitrogen into value-added chemical ammonia is a significant yet challenging topic. Electrocatalytic nitrogen reduction reaction (NRR), compared with conventional Haber-Bosch process, is an energy-saving and…
First-row transition metal oxides and chalcogenides have been found to rival the performance of precious metal-based catalysts for the interconversion of water and O$_2$. The high lability of the first-row transition metal ions leads to…
We report on the growth and characterization of a new class of photocathode structures for application as electron sources to produce high brightness electron beams for accelerator applications. The sources are realized using III-Nitride…
Adsorption of a molecule or group with an atom which is less electronegative than oxygen (O) and directly interacting with the surface is very relevant to development of PtM (M=3d-transition metal) catalysts with high activity. Here, we…
We investigate the nonlocal structure of optical model potentials for nucleon-nucleus scattering based on microscopic approaches. To this purpose, \emph{in-medium} folding optical potentials are calculated in momentum space and their…
Tailored Pt nanoparticle catalysts are promising candidates to accelerate the oxygen reduction reaction (ORR) in fuel cells. However, the search for active nanoparticle catalysts is hindered by laborious effort of experimental synthesis and…
We have used a combination of density functional theory (DFT) and kinetic Monte Carlo (KMC) simulations to calculate the reaction rates for the selective oxidation of ammonia on RuO2(110). We find that the overall energy barrier for NH3 + O…
Under operating conditions, the dynamics of water and ions confined within protonic aluminosilicate zeolite micropores are responsible for many of their properties, including hydrothermal stability, acidity and catalytic activity. However,…
The electric double layer (EDL) governs electrocatalysis, energy conversion, and storage, yet its atomic structure, capacitance, and reactivity remain elusive. Here we introduce a machine learning interatomic potential framework that…
In this work, we provide a computational methodological framework using the single-atom systems as an example material class for ammonia synthesis that is robust towards parameter selection. Applying this to Pt$_1$/g-C$_3$N$_4$,…
Lying-standing transitions in the first molecular monolayer at organic-inorganic interfaces strongly influence interface dipoles, energy-level alignment, and growth modes, yet their collective kinetics remain difficult to predict. Here, we…
The synthesis of new 'Pt-free' electrocatalysts (ECs) for the oxygen reduction reaction (ORR) is reported. The ECs are characterized by a hierarchical 'core-shell' morphology; the 'core' is made of graphene, that is covered by a cratered,…
Electrochemical energy systems rely on particulate porous electrodes to store or convert energies. While the three-dimensional porous structures were introduced to maximize the interfacial area for better overall performance of the system,…
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.…