Related papers: Optimizing the Ullmann coupling reaction efficienc…
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…
Metal-organic frameworks (MOFs) are promising materials for gas sensing but are often limited to single-use detection. We demonstrate a hybridization strategy synergistically deploying conductive MOFs (cMOFs) and conductive polymers (cPs)…
The targeted and efficient CO2 reduction remains an appealing option to capture CO2 from the atmosphere and transform it into value-added chemicals. The formation of methylene and subsequent dimerization to ethylene is one possible step in…
Ultra low momentum neutron catalyzed nuclear reactions in metallic hydride system surfaces are discussed. Weak interaction catalysis initially occurs when neutrons (along with neutrinos) are produced from the protons which capture ``heavy''…
Catalysts of carbon monoxide oxidation were synthesized by deposition of platinum on titanium nitride (TiN). Two substrates with an average particle size of 18 and 36 nm were obtained by hydrogen reduction of titanium tetrachloride in a…
Au and Pt do not form homogeneous bulk alloys as they are thermodynamically not miscible. However, we show that anodic TiO$_2$ nanotubes (NTs) can in-situ be uniformly decorated with homogeneous AuPt alloy nanoparticles (NPs) during their…
We determine the optical response of topological insulator thin films in the presence of a quantizing, external magnetic field. We explicitly take into account hybridization between the states of top and bottom surface. The interplay…
Synthesizing a polarizable environment surrounding a low-dimensional metal to generate superconductivity is a simple theoretical idea that still awaits a convincing experimental realization. The challenging requirements are satisfied in a…
Topological semimetals are gapless states of matter which have robust and unique electromagnetic responses and surface states. In this paper, we consider semimetals which have point like Fermi surfaces in various spatial dimensions…
The incorporation of impurities during the chemical synthesis of nanomaterials is usually uncontrolled and rarely reported because of the formidable challenge that constitutes measuring trace amounts of often light elements with sub…
The phase diagram of surface structures for the model catalyst RuO2(110) in contact with a gas environment of O2 and CO is calculated by density-functional theory and atomistic thermodynamics. Adsorption of the reactants is found to depend…
We derive a low-energy effective model of metallic zigzag carbon nanotubes at half filling. We show that there are three important features characterizing the low-energy properties of these systems: the long-range Coulomb interaction,…
The Uhlmann process is built on the density matrix of a mixed quantum state and offers a way to characterize topological properties at finite temperatures. We analyze an ideal spin-j quantum paramagnet in a magnetic field undergoing an…
Copper is a good CO2 electroreduction catalyst as products beyond CO form, but efficiency and selectivity is low. Experiments have shown that admixture of other elements can help, and computational screening studies have pointed out various…
Using Density functional theory (DFT) in conjunction with a solvation model we have investigated the phenomenon of eletrode-electrolyte interaction at the electrode surface and its consequences on the electrochemical properties like the…
Recent advances in nanomaterials have pushed the boundaries of nanoscale fabrication to the limit of single atoms (SAs), particularly in heterogeneous catalysis. Single atom catalysts (SACs), comprising minute amounts of transition metals…
Studies of the Fermi surface modification after in-situ covering NbP semimetal with heavy elements Pb and Nb ultrathin layers were performed by means of angle-resolved photoemission spectroscopy (ARPES). First, the electronic structure was…
Tuning the valence state and electronic structure of catalytically active sites is crucial for improving Fenton and Fenton-like reactions, which rely on the efficient activation of the H2O2 molecule. Pure TiO2, however, has inadequate…
The edge-functionalization of graphene nanoplatelets (GnP) was carried out exploiting diazonium chemistry, aiming at the synthesis of edge decorated nanoparticles to be used as building blocks in the preparation of engineered nanostructured…
We theoretically study superconductivity in UTe$_2$, which is a recently-discovered strong candidate for an odd-parity spin-triplet superconductor. Theoretical studies for this compound faced difficulty because first-principles calculations…