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At least 379 records · Page 21

X-ray Photoelectron Spectroscopy Analysis of Nafion-Containing Samples: Pitfalls, Protocols, and Perceptions of Physicochemical Properties

X-ray photoelectron spectroscopy (XPS) is one of the most common techniques used to analyze the surface composition of catalysts and support materials used in polymer electrolyte membrane (PEM) fuel cells and electrolyzers, providing important insights for further improvement of their properties. Characterization of catalyst layers (CLs) is more challenging, which can be at least partially attributed to the instability of ionomer materials such as Nafion during measurements. This work explores the stability of Nafion during XPS measurements, illuminating and addressing Nafion degradation concerns. The extent of Nafion damage as a function of XPS instrumentation, measurement conditions, and sample properties was evaluated across multiple instruments. Results revealed that significant Nafion damage to the ion-conducting sulfonic acid species (>50% loss in sulfur signal) may occur in a relatively short time frame (tens of minutes) depending on the exact nature of the sample and XPS instrument. This motivated the development and validation of a multipoint XPS data acquisition protocol that minimizes Nafion damage, resulting in reliable data acquisition by avoiding significant artifacts from Nafion instability. The developed protocol was then used to analyze both thin film ionomer samples and Pt/C-based CLs. Comparison of PEM fuel cell CLs to Nafion thin films revealed several changes in Nafion spectral features attributed to charge transfer due to interaction with conductive catalyst and support species. This study provides a method to reliably characterize ionomer-containing samples, facilitating fundamental studies of the catalyst-ionomer interface and more applied investigations of structure-processing-performance correlations in PEM fuel cell and electrolyzer CLs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Selective Formation of Acetic Acid and Methanol by Direct Methane Oxidation Using Rhodium Single-Atom Catalysts

Atomically dispersed catalysts such as single-atom catalysts have been shown to be effective in selectively oxidizing methane, promising a direct synthetic route to value-added oxygenates such as acetic acid or methanol. However, an important challenge of this approach has been that the loading of active sites by single-atom catalysts is low, leading to a low overall yield of the products. We report an approach that can address this issue. It utilizes a metal–organic framework built with porphyrin as the linker, which provides high concentrations of binding sites to support atomically dispersed rhodium. It is shown that up to 5 wt% rhodium loading can be achieved with excellent dispersity. When used for acetic acid synthesis by methane oxidation, a new benchmark performance of 23.62 mmol·gcat –1 ·h –1 was measured. Furthermore, the catalyst exhibits a unique sensitivity to light, producing acetic acid (under illumination, up to 66.4% selectivity) or methanol (in the dark, up to 65.0% selectivity) under otherwise identical reaction conditions.

36 MATERIALS SCIENCE↗

Electron Inversion and Tunneling at Silicon Thermal Oxide Interfaces for Solar-Driven Molecular Catalysis to Syngas

Semiconductor photoelectrodes are regularly coupled to solid-state heterogeneous catalysts to perform solar-driven reduction of CO 2 . Less frequently, molecular catalysts are employed to better control the reactivity toward desired products, yet the development of robust semiconductor/molecule interfaces has proven challenging. Here, we demonstrate that a 2–3 nm thermal oxide layer on Si exhibits stability in aqueous solution, high photovoltage, and a photocurrent density of ∼10 mA/cm 2 for the solar-driven photoelectrochemical reduction of a homogeneous molecular catalyst, producing syngas with an ∼2:1 H 2 to CO ratio. Because of a low defect density, the oxide interface forms an electron inversion layer with metal-like electron density at cathodic potentials. This inversion layer facilitates electron transfer to redox-active molecules via tunneling even if the molecule’s reduction potential is beyond the semiconductor’s conduction band edge. Using an electrolyte solution composed of a homogeneous cobalt bis(terpyridine) catalyst in a water/organic solvent mixture, stable photoelectrochemistry was observed under 1-sun illumination, exhibiting an ∼30% Faradaic efficiency for CO that was similar to a glassy carbon electrode under comparable conditions. Furthermore, the results demonstrate that an ultrathin thermal oxide interface is a robust platform for development of aqueous-stable, molecule-driven photoelectrocatalysis.

Catalysts↗

Investigation of modified uni-traveling carrier photodiode for cryogenic microwave photonic links

Quantum devices present the potential for unparalleled computing and communications capabilities; however, the cryogenic temperatures required to successfully control and read out many qubit platforms can prove to be very challenging to scale. Recently, there has emerged an interest in using microwave photonics to deliver control signals down to ultracold stages via optical fiber, thereby reducing thermal load and facilitating dense wavelength multiplexing. Photodetectors can then convert this optical energy to electrical signals for qubit control. The fidelity of the quantum operations of interest therefore depend heavily upon the characteristics of the photodiode, yet experimental demonstrations of fiber-coupled photodetection systems at low temperatures are relatively few in number, leaving important open questions regarding how specific detectors may perform in real-world cryogenic settings. In this work, we examine a highly linear modified uni-traveling carrier photodiode (MUTC-PD) under C-band illumination (1530–1565 nm) at three temperature regimes (300 K, 80 K, and ∼4 K) and multiple bias conditions. Our findings of reduced responsivity but preserved bandwidth are consistent with previous studies, while our saturation tests suggest a variety of potential applications for MUTC-PDs in cryogenic microwave photonics with and without electrical bias. Overall, our results should provide a valuable foundation for the continued and expanding use of this detector technology in quantum information processing.

47 OTHER INSTRUMENTATION↗

Supernova 1972e in NGC 5253

Absolute energy distributions of the Type I supernova 1972e in NGC 5253 extending to about 700 days after maximum light have been obtained. A physical model of the expanding envelope, based on the identification of the feature at 6550 A with H-alpha is proposed. It consists of a differentially expanding atmosphere, with electron density ranging from 10 billion near maximum light to about 10 million 340 days later, illuminated by a photosphere with temperature in the range from 10,000 K to 7000 K. Under these conditions, the identifications of Ca II 8600-A, H, and K lines, the Na D lines, and the Mg I b lines forming P Cygni lines are quite plausible. More than 200 days after maximum, the spectrum is dominated by four features between 4200 and 5500 A. Three of these four features match the blended emissions from over 100 Fe II forbidden lines. If this identification is correct, the envelope requires about 0.01 solar mass of iron, which corresponds to an Fe/H ratio about 20 times higher than the cosmic abundance. Possible identifications of the fourth feature with the Mg I 4571-A line or permitted lines of Fe II are also discussed.

Kirshner, R. P.↗

Holographic flow visualization of time-varying shock waves

Rapid-double-exposure, diffuse-illumination holography is evaluated analytically and experimentally as a flow visualization method for time-varying shock waves. Conditions are determined that minimize the distance (localization error) between the surface or curve of interference-fringe localization and the shock surface. Treated specifically are the cases of shock waves in a transonic compressor rotor for which there is laser anemometer data for comparison and shock waves in a flutter cascade.

Decker, A. J.↗

Emission lines from X ray binaries

Emission lines are probes of the conditions in the accretion flows associated with binary X-ray sources. The hard X-ray iron K line, soft X-ray lines, and UV lines, and what they indicate about the conditions in binary X-ray sources are discussed. These lines are interpreted using an X-ray illuminated accretion disk model. The structure and dynamics of the heated disk, its spectral signatures, and the major unsolved theoretical issues surrounding them are investigated.

Kallman, T. R.↗

A One Billion Year Martian Climate Model: The Importance of Seasonally Resolved Polar Caps and the Role of Wind

Wind deflation and deposition are powerful agents of surface change in the present Mars climate regime. Recent studies indicate that, while the distribution of regions of potential deflation (or erosion) and deposition is remarkably insensitive to changes in orbital parameters (obliquity, timing of perihelion passage, etc.), rates of aeolian surface modification may be highly sensitive to these parameters even if the atmospheric mass remains constant. But previous work suggested the atmospheric mass is likely to be sensitive to obliquity, especially if a significant mass of carbon dioxide can be stored in the regolith or deposited in the form of massive polar caps. Deflation and erosion are highly sensitive to surface pressure, so feedback between orbit variations and surface pressure can greatly enhance the sensitivity of aeolian modification rates to orbital parameters. We used statistics derived from a 1 Gyr orbital integration of the spin axis of Mars, coupled with 3D general circulation models (GCMs) at a variety of orbital conditions and pressures, to explore this feedback. We also employed a seasonally resolved 1D energy balance model to illuminate the gross characteristics of the longterm atmospheric evolution, wind erosion and deposition over one billion years. We find that seasonal polar cycles have a critical influence on the ability for the regolith to release CO2 at high obliquities, and find that the atmospheric CO2 actually decreases at high obliquities due to the cooling effect of polar deposits at latitudes where seasonal caps form. At low obliquity, the formation of massive, permanent polar caps depends critically on the values of the frost albedo, A(sub frost), and frost emissivity, E(sub frost). Using our 1D model with values of A(sub frost) = 0.67 and E(sub frost) = 0.55, matched to the NASA Ames GCM results, we find that permanent caps only form at low obliquities (< 10 degrees). Thus, contrary to expectations, the Martian atmospheric pressure is remarkable static over time, and decreases both at high and low obliquity. Also, from our one billion year orbital model, we present new results on the fraction of time Mars is expected to experience periods of high and low obliquity. Finally, using GCM runs at a variety of pressures, we examine the likely role of wind erosion under an early more massive Martian atmosphere.

J C Armstrong↗

Optical Flow-Field Techniques Used for Measurements in High-Speed Centrifugal Compressors

The overall performance of a centrifugal compressor depends on the performance of the impeller and diffuser as well as on the interactions occurring between these components. Accurate measurements of the flow fields in each component are needed to develop computational models that can be used in compressor design codes. These measurements must be made simultaneously over an area that covers both components so that researchers can understand the interactions occurring between the two components. Optical measurement techniques are being used at the NASA Lewis Research Center to measure the velocity fields present in both the impeller and diffuser of a 4:1 pressure ratio centrifugal compressor operating at several conditions ranging from design flow to surge. Laser Doppler Velocimetry (LDV) was used to measure the intrablade flows present in the impeller, and the results were compared with analyses obtained from two three-dimensional viscous codes. The development of a region of low throughflow velocity fluid within this high-speed impeller was examined and compared with a similar region first observed in a large low-speed centrifugal impeller at Lewis. Particle Image Velocimetry (PIV) is a relatively new technique that has been applied to measuring the diffuser flow fields. PIV can collect data rapidly in the diffuser while avoiding the light-reflection problems that are often encountered when LDV is used. The Particle Image Velocimeter employs a sheet of pulsed laser light that is introduced into the diffuser in a quasi-radial direction through an optical probe inserted near the diffuser discharge. The light sheet is positioned such that its centerline is parallel to the hub and shroud surfaces and such that it is parallel to the diffuser vane, thereby avoiding reflections from the solid surfaces. Seed particles small enough to follow the diffuser flow are introduced into the compressor at an upstream location. A high-speed charge-coupled discharge (CCD) camera is synchronized to the laser pulse rate; this allows it to capture images of seed particle position that are separated by a small increment in time. A crosscorrelation of a particle's position in two consecutive images provides an estimate of flow velocity and direction. Multiple image pairs obtained in rapid succession at a particular flow condition provide enough measurements for statistical significance. PIV provides simultaneous velocity measurements over the entire plane that is illuminated by the light sheet instead of at a single point, as is the case when LDV is used. PIV has a further advantage in that the laser light pulse can be triggered by an external source such as a high-response pressure transducer. This feature will allow PIV to synchronize flow imaging to physical phenomena such as rotating stall or stall precursor waves. We hope that this technique can be used to obtain images of the flow field during and just prior to stall.

Skoch, Gary J.↗

The ISM in the M82 starburst

We have observed (O 1) (63 microns) and (Si 2) (35 microns) in the central 700 pc of the starburst galaxy M82. The luminosities in these transitions are 7.1 x 10(exp 7) solar luminosity and 6.2 x 10(exp 7) solar luminosity, respectively, which are each approx. 0.15% of the bolometric luminosity from this region. The ratios of (O 1) line luminosity to (O 3), (Si 2) (35 microns), and to bolometric luminosities in M82 are similar to those in M42, M17, and Sgr A. These similarities, and the association of the bulk of the (O 1) and (Si 2) emission with the ionized emission, suggest that the dominant emission mechanism for (O 1) and (Si 2) in M82 is the same as in these Galactic regions, namely warm gas photodissociated by UV flux from the OB stars responsible for the nearby H 2 regions. We argue that shock or x ray heated gas or H 2 plasma is a minor contributor to the intensities of these fine structure lines. Both the (O 1) (53 microns) and the (Si 2) (35 microns) spectrum show an asymmetric line profile indistinguishable in shape from those of the (O 3) (52 and 88 microns) and (N 3) (57 microns) lines and similar to that of the more extended (C 2) 158 micron line measured previously in M82. We detect two distinct velocity components, which we attribute to emission from two regions at either end of the central bar, where the bar connects to an orbiting torus of neutral gas seen in H 1 and CO J = 1-0. We model separately the two velocity components and derive the physical conditions in these two regions. The clouds in these regions are small, R approx. 1-2 pc, have warm neutral gas surfaces, T approx. 200 K, and are concentrated with volume filling factors of approx. 0.02 and area filling factors of 1-5. The entire central region (R approx. 700 pc) is characterized by a large number, approx. 5 x 10(exp 4), of 2 x 10(exp 3) solar mass clouds with surface densities of approx. 3 x 10(exp 4) cm(exp -3), illuminated by FUV fluxes 10(exp 4) times the average local interstellar value for the Milky Way. These clouds reside in the harsh conditions of a starburst nucleus, with photoevaporation times of 10(exp 6) yr, and collision timescales only about an order of magnitude longer.

Lord, Steven↗

Characterization of lateral amorphous selenium photodetectors for low-photon and VUV detection at cryogenic temperatures

The performance of amorphous selenium (a-Se) as a cryogenic photodetector material is evaluated through a series of experiments using laterally structured devices operated in a custom optical test stand. These studies investigate the response of a-Se detectors to low-photon fluxes at high electric fields near avalanche conditions, the linearity of the photoconductive response over a wide dynamic range and the direct detection of narrowband 130 nm vacuum ultraviolet (VUV) illumination. At 87 K, matched-filter analysis shows reliable single-shot detection with efficiencies ≥80% and area under the curve (AUC) ≥ 0.85 using as few as ∼ 6800 incident 401 nm photons, corresponding to ∼ 3400 photons within field-active regions after accounting for geometric constraints. Measurements are performed at cryogenic temperatures using calibrated photon fluxes derived from a silicon photomultiplier reference and a characterized optical filter stack. Additional experiments using a tellurium-doped a-Se (a-SeTe) device explore the material's behavior under identical test conditions and demonstrate that avalanche is achievable in a-SeTe at cryogenic temperatures. The results demonstrate reproducible low-noise operation, VUV sensitivity and field-dependent gain behavior in a lateral a-Se architecture, representing the first reported observation of avalanche multiplication in laterally structured a-Se and a-SeTe devices at cryogenic temperatures. These findings support the potential integration of laterally structured a-Se devices into next-generation pixelated liquid-argon time projection chambers (TPCs) requiring scalable, high-field-compatible photon detection systems.

Amorphous selenium↗

Characterization of Lateral Amorphous Selenium Photodetectors for Low-Photon and VUV Detection at Cryogenic Temperatures

The performance of amorphous selenium (a-Se) as a cryogenic photodetector material is evaluated through a series of experiments using laterally structured devices operated in a custom optical test stand. These studies investigate the response of a-Se detectors to low-photon fluxes at high electric fields near avalanche conditions, the linearity of the photoconductive response over a wide dynamic range and the direct detection of narrowband 130 nm vacuum ultraviolet (VUV) illumination. At 87 K, matched-filter analysis shows reliable single-shot detection with efficiencies greater than or equal to 80 percent and area under the curve (AUC) greater than or equal to 0.85 using as few as approximately 6800 incident 401 nm photons, corresponding to approximately 3400 photons within field-active regions after accounting for geometric constraints. Measurements are performed at cryogenic temperatures using calibrated photon fluxes derived from a silicon photomultiplier reference and a characterized optical filter stack. Additional experiments using a tellurium-doped a-Se (a-SeTe) device explore the material's behavior under identical test conditions and demonstrate that avalanche is achievable in a-SeTe at cryogenic temperatures. The results demonstrate reproducible low-noise operation, VUV sensitivity and field-dependent gain behavior in a lateral a-Se architecture, representing the first reported observation of avalanche multiplication in laterally structured a-Se and a-SeTe devices at cryogenic temperatures. These findings support the potential integration of laterally structured a-Se devices into next-generation pixelated liquid-argon time projection chambers (TPCs) requiring scalable, high-field-compatible photon detection systems.

FOS: Physical sciences↗

Photosynthetically-powered phototactic active nematic liquid crystal fluids and gels

Abstract One of the most ancient forms of life dating to ~3.5 billion years ago, cyanobacteria are highly abundant organisms that convert light into energy and motion, often within conjoined filaments and larger colonies that attract a great deal of interest but their active nematic behavior remained unexplored. Here we demonstrate how light causes a spontaneous self-assembly of two- and three-dimensional active nematic states of cyanobacterial filaments, with a plethora of topological defects. We quantify light-controlled evolutions of orientational and velocity order parameters during the transition between disordered and orientationally ordered states of photosynthetic active matter, as well as the subsequent active nematic’s fluid-gel transformation. Patterned illumination and foreign inclusions with different shapes interact with cyanobacterial active nematics in nontrivial ways while inducing interfacial boundary conditions and fractional boojum defects. Our phototactic model system promises opportunities to systematically explore fundamental properties and technological utility of the liquid crystalline active matter.

Repula, Andrii↗

Radiative transfer in a sphere illuminated by a parallel beam - An integral equation approach

The problem of multiple scattering of nonpolarized light in a planetary body of arbitrary shape illuminated by a parallel beam is formulated using the integral equation approach. There exists a simple functional whose stationarity condition is equivalent to solving the equation of radiative transfer and whose value at the stationary point is proportional to the differential cross section. The analysis reveals a direct relation between the microscopic symmetry of the phase function for each scattering event and the macroscopic symmetry of the differential cross section for the entire planetary body, and the interconnection of these symmetry relations and the variational principle. The case of a homogeneous sphere containing isotropic scatterers is investigated in detail. It is shown that the solution can be expanded in a multipole series such that the general spherical problem is reduced to solving a set of decoupled integral equations in one dimension. Computations have been performed for a range of parameters of interest, and illustrative examples of applications to planetary problems as provided.

Shia, R.-L.↗

Global Clear-Sky Surface Skin Temperature from Multiple Satellites Using a Single-Channel Algorithm with Angular Anisotropy Corrections

Surface skin temperature (T(sub s)) is an important parameter for characterizing the energy exchange at the ground/water-atmosphere interface. The Satellite ClOud and Radiation Property retrieval System (SatCORPS) employs a single-channel thermal-infrared (TIR) method to retrieve T(sub s) over clear-sky land and ocean surfaces from data taken by geostationary Earth orbit (GEO) and low Earth orbit (LEO) satellite imagers. GEO satellites can provide somewhat continuous estimates of T(sub s) over the diurnal cycle in non-polar regions, while polar T(sub s) retrievals from LEO imagers, such as the Advanced Very High Resolution Radiometer (AVHRR), can complement the GEO measurements. The combined global coverage of remotely sensed T(sub s), along with accompanying cloud and surface radiation parameters, produced in near-realtime and from historical satellite data, should be beneficial for both weather and climate applications. For example, near-realtime hourly T(sub s) observations can be assimilated in high-temporal-resolution numerical weather prediction models and historical observations can be used for validation or assimilation of climate models. Key drawbacks to the utility of TIR-derived T(sub s) data include the limitation to clear-sky conditions, the reliance on a particular set of analyses/reanalyses necessary for atmospheric corrections, and the dependence on viewing and illumination angles. Therefore, T(sub s) validation with established references is essential, as is proper evaluation of T(sub s) sensitivity to atmospheric correction source. This article presents improvements on the NASA Langley GEO satellite and AVHRR TIR-based T(sub s) product that is derived using a single-channel technique. The resulting clear-sky skin temperature values are validated with surface references and independent satellite products. Furthermore, an empirically adjusted theoretical model of satellite land surface temperature (LST) angular anisotropy is tested to improve satellite LST retrievals. Application of the anisotropic correction yields reduced mean bias and improved precision of GOES-13 LST relative to independent Moderate-resolution Imaging Spectroradiometer (MYD11_L2) LST and Atmospheric Radiation Measurement Program ground station measurements. It also significantly reduces inter-satellite differences between LSTs retrieved simultaneously from two different imagers. The implementation of these universal corrections into the SatCORPS product can yield significant improvement in near-global-scale, near-realtime, satellite-based LST measurements. The immediate availability and broad coverage of these skin temperature observations should prove valuable to modelers and climate researchers looking for improved forecasts and better understanding of the global climate model.

Scarino, Benjamin R.↗

Illuminating Albedo: Using MOSAiC Data to Assess the CERES Cloud Radiative Swath (CRS) Albedo Quantification Process

Increasing surface and lower tropospheric air temperatures as a result of rising greenhouse gases are expected to be most pronounced over the Arctic. Such rapid changes alter the surface climate of the region, and impacts can be observed atmospherically, oceanographically, and biogeophysically. Accurately quantifying the impact of decreasing surface albedo on the surface energy budget with satellite observations alone is complicated by a lack of shortwave radiation during winter and seasonal/spatial heterogeneity of surface type and associated spectral albedo. NASA’s Clouds and the Earth’s Radiant Energy System (CERES) project features the Cloud Radiative Swath (CRS) product, which builds upon the Single Scanner Footprint (SSF) product by using the NASA Langley Fu-Liou radiative transfer model to calculate a robust and high-quality array of surface and atmospheric radiative fluxes on an instantaneous, footprint-level scale. This study aims to use MOSAiC and CRS data to illuminate potential uncertainties in the CERES albedo production process, with goals of determining 1) spectral albedo under clear sky conditions when stratified by ice concentration, 2) the uncertainty associated with CERES surface albedo “history maps” when compared against observations captured during MOSAiC, and 3) the magnitude of variation between meteorological inputs compared to those from MOSAiC.

Emily Monroe↗

Increased bundle‐sheath leakiness of CO 2 during photosynthetic induction shows a lack of coordination between the C 4 and C 3 cycles

Summary Use of a complete dynamic model of NADP‐malic enzyme C 4 photosynthesis indicated that, during transitions from dark or shade to high light, induction of the C 4 pathway was more rapid than that of C 3 , resulting in a predicted transient increase in bundle‐sheath CO 2 leakiness ( ϕ ). Previously, ϕ has been measured at steady state; here we developed a new method, coupling a tunable diode laser absorption spectroscope with a gas‐exchange system to track ϕ in sorghum and maize through the nonsteady‐state condition of photosynthetic induction. In both species, ϕ showed a transient increase to > 0.35 before declining to a steady state of 0.2 by 1500 s after illumination. Average ϕ was 60% higher than at steady state over the first 600 s of induction and 30% higher over the first 1500 s. The transient increase in ϕ , which was consistent with model prediction, indicated that capacity to assimilate CO 2 into the C 3 cycle in the bundle sheath failed to keep pace with the rate of dicarboxylate delivery by the C 4 cycle. Because nonsteady‐state light conditions are the norm in field canopies, the results suggest that ϕ in these major crops in the field is significantly higher and energy conversion efficiency lower than previous measured values under steady‐state conditions.

59 BASIC BIOLOGICAL SCIENCES↗

Solar enhanced oxygen evolution reaction with transition metal telluride

The photo-enhanced electrocatalytic method of oxygen evolution reaction (OER) shows promise for enhancing the effectiveness of clear energy generation through water splitting by using renewable and sustainable source of energy. However, despite benefits of photoelectrocatalytic (PEC) water splitting, its uses are constrained by its low efficiency as a result of charge carrier recombination, a large overpotential, and sluggish reaction kinetics. Here, we illustrate that Nickel telluride (NiTe) synthesized by hydrothermal methods can function as an extremely effective photo-coupled electrochemical oxygen evolution reaction (POER) catalyst. In this study, NiTe was synthesized by hydrothermal method at 145°C within just an hour of reaction time. In dark conditions, the NiTe deposited on carbon cloth substrate shows a small oxygen evolution reaction overpotential (261 mV) at a current density of 10 mA cm –2 , a reduced Tafel slope (65.4 mV dec -1 ), and negligible activity decay after 12 h of chronoamperometry. By virtue of its enhanced photo response, excellent light harvesting ability, and increased interfacial kinetics of charge separation, the NiTe electrode under simulated solar illumination displays exceptional photoelectrochemical performance exhibiting overpotential of 165 mV at current density of 10 mA cm -2 , which is about 96 mV less than on dark conditions. In addition, Density Functional Theory investigations have been carried out on the NiTe surface, the results of which demonstrated a greater adsorption energy for intermediate -OH on the catalyst site. Since the -OH adsorption on the catalyst site correlates to catalyst activation, it indicates the facile electrocatalytic activity of NiTe owing to favorable catalyst activation. DFT calculations also revealed the facile charge density redistribution following intermediate -OH adsorption on the NiTe surface. This work demonstrates that arrays of NiTe elongated nanostructure are a promising option for both electrochemical and photoelectrocatalytic water oxidation and offers broad suggestions for developing effective PEC devices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗