相关论文: Main-Group Metal Elements as Promising Active Cent…

Heterogeneous gas and solid catalyst reactions occur at the atomic level, and understanding and controlling complex catalytic reactions at this level is crucial for the development of improved processes and materials. There are postulations…

In this paper, we report first principles calculations based on density functional theory to reveal the effects of selected adatoms (Li, Na, K, Be, Mg, Ca, B, C, N, O, Al, Si, P, Ga, Ge, As, Se and S) adsorption on GaX ( where X=S, Se)…

Single-atom catalysts are considered as a promising method for efficient energy conversion, owing to their advantages of high atom utilization and low catalyst cost. However, finding a stable two-dimensional structure and high hydrogen…

Nitrogen doped graphene and carbon nanotubes are popularly in focus as metal-free electro-catalysts for oxygen reduction reactions (ORR) central to fuel-cells. N doped CNTs have been also reported to chemisorb mutually, promising a route to…

We present the first detailed and homogeneous analysis of the s-element content in Galactic carbon stars of N-type. Abundances of Sr,Y, Zr (low-mass s-elements, or ls) and of Ba, La, Nd, Sm and Ce (high-mass s-elements, hs) are derived…

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…

Nitrogen Vacancy Center Ensembles are excellent candidates for quantum sensors due to their vector magnetometry capabilities, deployability at room temperature and simple optical initialization and readout. This work describes the…

We theoretically study the electromagnetic interaction in Dirac systems with $N$ nodes by using the renormalization group, which is relevant to the quantum critical phenomena of topological phase transition ($N=1$) and Weyl semimetals…

The electronic structures of a variety of experimentally identified gold and silver nanoclusters from 20 to 246 atoms, either unprotected or protected by several types of ligands, are characterized by using point group specific symmetry…

The search for highly efficient and low-cost catalysts based on earth abundant elements is one of the main driving forces in organic and inorganic chemistry. Current strategies for the heterogeneous catalyst design focus on increasing the…

Single atom catalyst (SAC) is a vivid new area of research in catalysis. However, the activity in CO oxidation of isolated Pt or Pd atoms, generally supported on an oxide powder, is still controversial. Furthermore, the steady state…

With the global transition towards cleaner energy and sustainable processes, the demand for efficient catalysts, especially for the oxygen reduction reaction, has gained attention from the scientific community. This research work…

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…

We present a scheme for laser cooling and magneto-optical trapping of the Group IV (a.k.a. Group 14 or tetrel) atoms silicon (Si), germanium (Ge), tin (Sn), and lead (Pb). These elements each possess a strong Type-II transition ($J…

Our ability to understand and tailor metal-organic interfaces is mandatory to functionalize organic complexes for next generation electronic and spintronic devices. For magnetic data storage applications, metal-carrying organic molecules,…

The recent synthesis of Goldene, a 2D sheet of gold exfoliated from $Ti_3AuC_2$, offers high specific surface area (~260 $m^2g^{-1}$), roughly twice that of fine nanodots (~100 $m^2g^{-1}$), and unique electronic properties due to its dense…

Using density functional theory calculations, we have investigated the structural, energetic, and electronic properties of ternary graphite intercalation compounds (GICs) containing alkali atoms (AM) and normal alkylamine molecules (nC$x$),…

Growth of graphene on monolayer transition-metal dichalcogenides presents opening on band gap and giant spin-orbit coupling which paves the way to achieve a useful hybrid structure for electronics and spintronics applications. Increase of…

First-principles calculations using density functional theory and two methods in comparison, Quantum ESPRESSO and Siesta, are done on large supercells which describe different placements of two identical adsorbed alkali metal atoms (of…

We present a theoretical study of the conductance of atomic junctions comprising single noble gas atoms (He, Ne, Ar, Kr, and Xe) coupled to gold electrodes. The aim is to elucidate how the presence of noble gas atoms affects the electronic…