The photocatalytic water splitting technique is a promising alternative to produce hydrogen using facile and proficient method. In the current Review, recent progress made in evolution reaction (HER) 2D nanomaterials (NMs) composite heterostructures described. strong in-plane chemical bonds along with weak van der Waals interaction make these materials lucrative for surface-related applications. State-of-the-art protocols designed synthesis of NMs discussed detail. Review illustrates density...

The electrochemical N2 reduction reaction (NRR) offers a direct pathway to produce NH3 from renewable energy. However, aqueous NRR suffers both low Faradaic efficiency (FE) and yield rate. main reason is the more favored H+ H2 in electrolytes. Here we demonstrate highly selective Ru/MoS2 catalyst on which MoS2 polymorphs can be controlled suppress reduction. A FE as high 17.6% rate of 1.14 × 10–10 mol cm–2 s–1 are demonstrated at 50 °C. Theoretical evidence supports hypothesis that activity...

We present a joint theoretical and experimental investigation of the absorption spectra silver clusters Agn (4≤n≤22). The isolated in an Ar matrix are compared with calculated ones framework time-dependent density functional theory. analysis molecular transitions indicates that s-electrons responsible for optical response small (n≤8) while d-electrons play crucial role excitations larger n values.

Ni and NiSn supported on zirconia (ZrO2) indium (In)-incorporated (InZrO2) catalysts were prepared by a wet chemical reduction route tested for hydrogenation of CO2 to methanol in fixed-bed isothermal flow reactor at 250 °C. The mono-metallic (5%Ni/ZrO2) showed very high selectivity methane (99%) during hydrogenation. Introduction Sn this material with the following formulation 5Ni5Sn/ZrO2 (5% Ni-5% Sn/ZrO2) rate formation be 0.0417 μmol/(gcat·s) 54% selectivity. Furthermore, combination...

The electrochemical nitrogen reduction reaction (NRR) under ambient conditions is a promising alternative to the traditional energy-intensive Haber-Bosch process produce NH3 . challenge achieve sufficient energy efficiency, yield rate, and selectivity make practical. Here, we demonstrate that Ru nanoparticles (NPs) enable NRR in 0.01 m HCl aqueous solution at very high is, low overpotentials. Remarkably, occurs potential close or even above H+ /H2 reversible potential, significantly...

A new generation of Ni–Sn–O, Ni–Ti–O, and Ni–W–O catalysts has been prepared by a solid-state grinding method. In each case the doping metal varied from 2.5% to 20%. These exhibited higher activity selectivity for ethane oxidative dehydrogenation (ODH) than conventionally mixed oxides. Detailed characterization was achieved using XRD, N2 adsorption, H2-TPR, SEM, TEM, HAADF-STEM in order study detailed atomic structure textural properties synthesized catalysts. Two kinds typical structures...

Electrolysis of mostly abundant seawater rather than scarce fresh water is not only a promising way to generate clean hydrogen energy, which also alleviates the use highly demanding water. At first, this review discusses about challenging issues for electrolysis including competition chlorine evolution reaction (ClER) with oxygen (OER) on anode, need robust and efficient electrocatalysts sustain against chloride corrosion, formation precipitates electrode surface. Then, present provides...

Abstract Widespread application of solar water splitting for energy conversion is largely dependent on the progress in developing not only efficient but also cheap and scalable photoelectrodes. Metal oxides, which can be deposited with techniques are relatively cheap, particularly interesting, high efficiency still hindered by poor carrier transport properties (i.e., mobility lifetime). Here, a mild hydrogen treatment introduced to bismuth vanadate (BiVO 4 ), one most promising metal oxide...

Distinct photocatalytic performance was observed when Ta3N5 synthesized from commercially available Ta2O5 or prepared TaCl5 via the sol–gel route. With respect to O2 evolution with Ag+ as a sacrificial reagent, produced commercial exhibited higher activity than When photocatalysts were decorated Pt nanoparticles in similar manner, route hydrogen 10% aqueous methanol solution where no can be detected. Detailed surface and bulk characterizations conducted obtain fundamental insight into...

Atomically precise self-assembled architectures of noble metals with unique surface structures are necessary for prospective applications. However, the synthesis such based on silver is challenging because their instability. In this work, by developing a selective and controlled doping strategy, we synthesized characterized rod-shaped, charge-neutral, diplatinum-doped Ag nanocluster (NC) [Pt2Ag23Cl7(PPh3)10]. Its crystal structure revealed self-assembly two Pt-centered icosahedra through...

Finding an ideal photocatalyst for achieving efficient overall water splitting still remains a great challenge. By applying accurate first-principles quantum calculations based on DFT with the screened non-local hybrid HSE06 functional, we bring rational insights at atomic level into influence of non-stoichiometric compositions essential properties tantalum (oxy)nitride compounds as visible-light-responsive photocatalysts splitting. Indeed, recent experiments show that such non-stoichiometry...

Presented herein is a detailed discussion of the properties lattice dynamic and optoelectronic tantalum(V) oxynitride (TaON) nitride (Ta3N5), from experimental theoretical standpoint. The active Raman infra red (IR) frequencies TaON Ta3N5 were measured using confocal Fourier Transform Infrared spectroscopies (FTIR) calculated linear response method within density functional perturbation theory (DFPT). study leads to an exhaustive description spectra, including symmetry vibrational modes....

We report here a comprehensive computational analysis of the mechanisms photoredox-nickel-HAT (HAT: hydrogen atom transfer) catalyzed arylation and alkylation α-amino Csp3–H bonds developed by MacMillan co-workers. Different alternatives for three catalytic cycles were tested to identify unambiguously operative reaction mechanism. Our indicated that IrIII photoredox catalyst, upon irradiation with visible light, can be either reduced or oxidized HAT nickel catalysts, respectively, indicating...

Developing an efficient material as a counter electrode (CE) with excellent catalytic activity, intrinsic stability, and low cost is essential for the commercial application of dye-sensitized solar cells (DSSCs). Transition metal phosphides have been demonstrated outstanding multifunctional catalysts in broad range energy conversion technologies. Here, we exploited different phases iron phosphide CEs DSSCs I–/I3–-based electrolyte. Solvothermal synthesis using triphenylphosphine precursor...

The electrochemical reduction reaction of the nitrate ion (NO3−), a widespread water pollutant, to valuable ammonia (NH3) is promising approach for environmental remediation and green energy conservation. development high-performance electrocatalysts selectively reduce NO3− wastes into value-added NH3 will open up different route treatment, impose both economic impacts on sustainable synthesis. Transition metal phosphides represent one most earth-abundant catalysts with impressive...

Extension of the absorption properties TiO2 photocatalytic materials to visible part solar spectrum is major importance for energy and cleaning up applications. We carry out a systematic study N-doped anatase material using spin-polarized density functional theory (DFT) range-separated hybrid HSE06 functional. The thermodynamic stability competitive structural configurations studied as function oxygen chemical potential various doping agents: N2, (N2 + H2), NH3, N2H4. show that diamagnetic...

Using first principles calculations, we investigate the structural, electronic, optical, and energetic properties of S-doped anatase TiO2 bulk systems. To ensure accurate band gap predictions, use HSE06 exchange correlation functional, absorption spectra are obtained with density functional perturbation (DFPT) theory by employing HSE06. Various oxidation states (anionic cationic) sulfur considered depending on location in TiO2: interstitial position or substitution for either oxygen titanium...

Abstract The photocatalytic properties of TiO 2 modified by chromium are usually found to depend strongly on the preparation method. To clarify this problem, two series chromium‐doped titania with a content up 1.56 wt % have been prepared under hydrothermal conditions: first (Cr:TiO ) is intended dope bulk , whereas second (Cr/TiO load surface Cr. catalytic compared in oxidation formic acid. Characterization data provides evidence that Cr/TiO catalysts located as amorphous CrOOH clusters. In...

A single-sized, Pt-doped, dithiolated PtAg₂₈nanocluster was synthesized through a ligand-exchange strategy.

The impact of the four predominant (010), (110), (001), and (121) exposed facets obtained experimentally for monoclinic BiVO4 on its photocatalytic performance water splitting reactions is investigated basis hybrid density functional theory including spin–orbit coupling. Although their electronic structure similar, transport redox properties reveal anisotropic characters based crystal orientation termination. particular role each facet in proton reduction was correlated with surface Bi...