Related papers: Efficient Electrochemical CO2 Reduction Reaction o…
Accelerating the oxygen reduction reaction (ORR) is a main subject of electrocatalysis research.A critical step of ORR is the formation of the hydroperoxyl functional group (OOH*) intermediate. In this study, we investigate the influence of…
Active, selective and stable catalysts are imperative for sustainable energy conversion, and engineering materials with such properties are highly desired. High-entropy alloys (HEAs) offer a vast compositional space for tuning such…
Electrocatalysis is a catalytic process where the rate of an electrochemical reaction occurring at the electrode-electrolyte interface can be controlled by varying the electrical potential. Electrocatalysis can be applied to generate…
We investigate the electron-boson spectral density function, $I^2\chi(\omega,T)$, of CuO$_2$ plane in underdoped Bi$_2$Sr$_2$CaCu$_2$O$_{8+\delta}$ (Bi-2212) and underdoped YBa$_2$Cu$_3$O$_{6.50}$ (Y-123) using the Eliashberg formalism. We…
In this work, we investigate the adsorption of a single cobalt atom (Co) on graphene by means of the complete active space self-consistent field approach, additionally corrected by the second-order perturbation theory. The local structure…
We present here the results of our density-functional-theory-based calculations of the electronic and geometric structures and energetics of Se and O adsorption on Ru 93- and 105-atom nanoparticles. These studies have been inspired by the…
Using CoOx thin films supported on Au(111) single crystal surfaces as model catalysts for the CO oxidation reaction we show that three reaction regimes exist in response to chemical and topographic restructuring of the CoOx catalyst as a…
Over the past decade, climate change has become an increasing problem with one of the major contributing factors being carbon dioxide (CO2) emissions; almost 51% of total US carbon emissions are from factories. Current materials used in CO2…
The urgent need to mitigate rising atmospheric CO2 levels motivates the search for stable, efficient, and tunable adsorbent materials. In this study, we employ first-principles density functional theory to investigate the adsorption of CO2…
Within a first principles framework, we study the electronic structure of the recently synthesized polymeric coordination compound Cu(II)-2,5-bis(pyrazol-1-yl)-1,4-dihydroxybenzene (CuCCP), which has been suggested to be a good realization…
Electrocatalysts for the oxygen evolution reaction (OER) are an important component for the transition from fossil to sustainable energy. Commercialization of cost-effective earth-abundant electrocatalysts is in large parts hindered by…
Effective regulation of the morphology of transition metal spinel structures is crucial for creating efficient and stable bifunctional catalysts for electrocatalysis of water. In this work, micro-flower NiCo2O4 (F-NCO) assembled by…
The effect of elastic strain on catalytic activity of platinum (Pt) towards oxygen reduction reaction (ORR) is investigated through de-alloyed Pt-Cu thin films; stress evolution in the de-alloyed layer and the mass of the Cu removed are…
High-entropy oxides (HEOs), as a new family of materials with five or more principal cations, have shown promising properties for various applications. In this work and inspired by inherent defective and strained structure of HEOs,…
A major remaining challenge in the superconducting cuprates is the unambiguous differentiation of the composition and electronic structure of the CuO$_2$ layers and those of the intermediate layers. The large c axis for these materials…
We derive $ab$ $initio$ low-energy effective Hamiltonians (LEH) for high-temperature superconducting (SC) copper oxides Bi$_2$Sr$_2$CuO$_6$ (Bi2201, $N_{\ell}=1$, $T_c^{\rm exp} \sim 10$ K), Bi$_2$Sr$_2$CaCu$_2$O$_8$ (Bi2212, $N_{\ell}=2$,…
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…
Photocatalytic $H_2$ evolution reactions on pristine TiO$_2$ is characterized by low efficiencies due to trapping and recombination of charge carriers, and due to a sluggish kinetics of electron transfer. Noble metal (mainly Pt, Pd, Au)…
Fluoroethylene carbonate (FEC) shows promise as an electrolyte additive for improving passivating solid-electrolyte interphase (SEI) films on silicon anodes used in lithium ion batteries (LIB). We apply density functional theory (DFT), ab…
Controlled bipolar resistive switching (BRS) has been observed in nanostructured CoFe2O4 films using Al(aluminum)/CoFe2O4/FTO(fluorine-doped tin oxide) device. The fabricated device shows electroforming-free uniform BRS with two clearly…