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At least 1,711 records · Page 95

Steering the methanol steam reforming reactivity of intermetallic Cu–In compounds by redox activation: stability vs . formation of an intermetallic compound–oxide interface

To compare the inherent methanol steam reforming properties of intermetallic compounds and a corresponding intermetallic compound–oxide interface, we selected the Cu–In system as a model to correlate the stability limits, self-activation and redox activation properties with the catalytic performance. Three distinct intermetallic Cu–In compounds – Cu 7 In 3 , Cu 2 In and Cu 11 In 9 – were studied both in an untreated and redox-activated state resulting from alternating oxidation–reduction cycles. The stability of all studied intermetallic compounds during methanol steam reforming (MSR) operation is essentially independent of the initial stoichiometry and all accordingly resist substantial structural changes. The inherent activity under batch MSR conditions is highest for Cu 2 In, corroborating the results of a Cu 2 In/In 2 O 3 sample accessed through reactive metal–support interaction. Under flow MSR operation, Cu 7 In 3 displays considerable deactivation, while Cu 2 In and Cu 11 In 9 feature stable performance at simultaneously high CO 2 selectivity. Here, the missing significant self-activation is most evident in the operando thermogravimetric experiments, where no oxidation is detected for any of the intermetallic compounds. In situ X-ray diffraction allowed us to monitor the partial decomposition and redox activation of the Cu–In intermetallic compounds into Cu 0.9 In 0.1 /In 2 O 3 (from Cu 7 In 3 ), Cu 7 In 3 /In 2 O 3 (from Cu 2 In) and Cu 7 In 3 /Cu 0.9 In 0.1 /In 2 O 3 (from Cu 11 In 9 ) interfaces with superior MSR performance compared to the untreated samples. Although the catalytic profiles appear surprisingly similar, the latter interface with the highest indium content exhibits the least deactivation, which we explain by formation of stabilizing In 2 O 3 patches under MSR conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Pt 3 Sn nanoparticles enriched with SnO 2 /Pt 3 Sn interfaces for highly efficient alcohol electrooxidation

Pt 3 Sn nanoparticles (NPs) enriched with Pt 3 Sn/ultra-small SnO 2 interfaces (Pt 3 Sn@u-SnO 2 /NG) were synthesized through a thermal treatment of Pt 2 Sn/NG in a H 2 atmosphere, followed by annealing under H 2 and air conditions. The unique structure of Pt 3 Sn NPs enriched with Pt 3 Sn/SnO 2 interfaces was observed on the Pt 3 Sn@u-SnO 2 /NG catalyst based on HRTEM. The optimized Pt 3 Sn@u-SnO 2 /NG catalyst achieves high catalytic activity with an ethanol oxidation reaction (EOR) activity of 366 mA mg Pt -1 and a methanol oxidation reaction (MOR) activity of 503 mA mg Pt -1 at the potential of 0.7 V, which are eight-fold and five-fold higher than those for the commercial Pt/C catalyst (44 and 99 mA mg Pt -1 , respectively). The Pt 3 Sn@u-SnO 2 /NG catalyst is found to be 3 times more stable and have higher CO tolerance than Pt/C. The outstanding performance of the Pt 3 Sn@u-SnO 2 /NG catalyst should be ascribed to the synergetic effect induced by the unique structure of Pt 3 Sn NPs enriched with Pt 3 Sn/SnO 2 interfaces. The synergetic effect between Pt 3 Sn NPs and ultra-small SnO 2 increases the performance for alcohol oxidation because the Sn in both Pt 3 Sn and SnO 2 favors the removal of CO ads on the nearby Pt by providing OH ads species at low potentials. The present work suggests that the Pt 3 Sn@u-SnO 2 is indeed a unique kind of efficient electrocatalyst for alcohol electrooxidation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Revealing nanomechanical deformation at the interface and degradation in all-thin-film inorganic electrochromic devices

Recently, progress in electrochromic (EC) devices has been made in optimizing electrode and device configurations and performance. However, the ion insertion/de-insertion induced charge transfer (CT) nanomechanical effect has remained unexplored, i.e., repetitive electrode size changes at the nanoscale and stress/strain generated during electrochemical cycling, which is the focus of this work due to its intimate correlation with the elastic and plastic deformation at the interface. Considering the intervalence electrons, excellent electrochemical kinetics, and dramatic color changes, tungsten oxide (WO 3 ) and nickel oxide (NiO) films are configured as the EC cathode and anode materials, respectively, within a full device. Upon extended cycles (>10 000), the void generation and delamination that occurred at the interface account for performance decay. Encouraged by the findings, nanoindentation mechanical tests and electrical kelvin probe force microscopy were employed to investigate the CT induced effects at the interface. There is a dramatic increase of up to 45% in the elastic Young's modulus in colored/charged WO 3 at ~40 mC cm -2 . Here, the correlation between CT and synergistic mechanical effect is interpreted by the Lippman equation. Interestingly, despite the charged state (colored; lithiated) with a relatively flat morphology bringing an ~3.4 times higher electrostatic surface potential, the electrical work function unexpectedly decreases, arising from the dominant effect of the dipole layer potential over the chemical potential. The interatomic cohesive energy and equilibrium distance increase bury the seeds for mechanical deformation in the long run. This work provides fundamental insights into electro-chemo mechanics and interdisciplinary concerted interfacial effects at the nano/atomic level. The dependence of surface potential, stress, work function, and cohesive energy on electrochemical kinetics has been interpreted.

36 MATERIALS SCIENCE↗

Spiers Memorial Lecture: Water at interfaces

In this article we discuss current issues in the context of the four chosen subtopics for the meeting: dynamics and nano-rheology of interfacial water, electrified/charged aqueous interfaces, ice interfaces, and soft matter/water interfaces.

Devlin, Shane W.↗

Accurately constituting robust interfaces for high-performance high-energy lithium metal batteries

High-energy lithium metal batteries (LMBs) have received ever-increasing interest. Among them, coupling lithium metal (Li) with nickel-rich material, LiNi x Mn y Co z O 2 (NMCs, x ≥ 0.6, x + y + z = 1), is promising because Li anodes enable an extremely high capacity (∼3860 mA h g −1 ) and the lowest redox potential (−3.04 V vs. standard hydrogen electrode), while NMCs can achieve a much higher capacity of ∼200 mA h g −1 and lower cost than those of LiCoO 2 . However, the resultant Li‖NMC cells have been hindered from commercialization due to a series of challenges related to the interface stability of both Li anodes and NMC cathodes. Specifically, Li anodes suffer from Li dendritic growth and the formation of solid electrolyte interphase (SEI), while NMC cathodes suffer from the formation of cathode electrolyte interphase (CEI) and other interface-related issues, including transition metal dissolution, oxygen release, cracking, and so on. To tackle these issues, recently, two sister techniques, atomic and molecular layer deposition (ALD and MLD), have emerged and exhibit tremendous capabilities to accurately constitute robust interfaces to achieve high-performance Li‖NMC LMBs. They can uniquely develop uniform and conformal films as surface coatings of LMBs in a precisely controllable mode at the atomic/molecular level, while proceeding with film deposition at low temperatures (e.g., ≤250 °C). In this Feature Article, we review the latest research progress in developing novel surface coatings via ALD and MLD for Li‖NMC LMBs and discuss outcomes for pursuing high performance.

25 ENERGY STORAGE↗

Enhanced charge carrier extraction and transport with interface modification for efficient tin-based perovskite solar cells

Interface modification improves charge carrier extraction in tin-based perovskite solar cells. Tin-based perovskites have become the most promising non-lead perovskites due to their ideal band gap and low toxicity. Although the open circuit voltage of tin-based perovskite solar cells (TPSCs) continues to approach the theoretical value, the short-circuit current is still far from the theoretical value. Here, we describe an interface modification method by regulating the property of hole transport layer, PEDOT:PSS, which improves the surface molecular morphology and the energy level alignment of PEDOT:PSS/perovskite interface. Advanced GIWAXS and IR s-SNOM characterization are conducted to achieve multi-dimensional characterization of nanoscale surface morphology and chemical distribution of PEDOT:PSS. With the multi-attribute optimization, charge carrier extraction and non-radiative recombination are also improved. The resultant TPSCs exhibit a higher power conversion efficiency of 13.32% in compared with the control device of 10.50%, accompanied with an increase in the short-circuit current from 18.10 to 20.50 mA cm −2 and FF from 68.23% to 76.43%. This work demonstrates a reliable strategy for improving charge carrier extraction and device performance for lead-free TPSCs.

Zhao, Zhenzhu↗

The role of the droplet interface in controlling the multiphase oxidation of thiosulfate by ozone

Predicting reaction kinetics in aqueous microdroplets, including aerosols and cloud droplets, is challenging due to the probability that the underlying reaction mechanism can occur both at the surface and in the interior of the droplet. Additionally, few studies directly measure the surface activities of doubly charged anions, despite their prevalence in the atmosphere. Here, deep-UV second harmonic generation spectroscopy is used to probe surface affinities of the doubly charged anions thiosulfate, sulfate, and sulfite, key species in the thiosulfate ozonation reaction mechanism. Thiosulfate has an appreciable surface affinity with a measured Gibbs free energy of adsorption of -7.3 ± 2.5 kJ mol -1 in neutral solution, while sulfate and sulfite exhibit negligible surface propensity. The Gibbs free energy is combined with data from liquid flat jet ambient pressure X-ray photoelectron spectroscopy to constrain the concentration of thiosulfate at the surface in our model. Stochastic kinetic simulations leveraging these novel measurements show that the primary reaction between thiosulfate and ozone occurs at the interface and in the bulk, with the contribution of the interface decreasing from ~65% at pH 5 to ~45% at pH 13. Additionally, sulfate, the major product of thiosulfate ozonation and an important species in atmospheric processes, can be produced by two different pathways at pH 5, one with a contribution from the interface of >70% and the other occurring predominantly in the bulk (>98%). The observations in this work have implications for mining wastewater remediation, atmospheric chemistry, and understanding other complex reaction mechanisms in multiphase environments. Future interfacial or microdroplet/aerosol chemistry studies should carefully consider the role of both surface and bulk chemistry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Operando APXPS for direct probing of Li ion battery LCO electrode/electrolyte interface chemistry during lithiation/delithiation

The real-time interface chemistry between the lithium cobalt oxide (LCO) working electrode and the LiClO 4 /propylene carbonate (PC) electrolyte is investigated during lithiation/delithiation using dip-and-pull ambient pressure photoelectron spectroscopy (APXPS). The APXPS results appear to exhibit the seldom discussed Co 2+ state in the LCO structure, where the operando measurements indicate electron transfer among Co 2+ , Co 3+ , and Co 4+ states. Specifically, the lithiation of LCO reduces the Co 4+ state to both Co 3+ and Co 2+ states, where, as a function of voltage, reduction to the Co 2+ state is initially more pronounced followed by Co 3+ formation. In addition, a delay in surface delithiation is observed during the reverse potential steps. This is discussed in terms of overpotential at the interface measurement position as a consequence of the dip-and-pull setup for this experiment. Finally, the shifts in the apparent binding energies of the spectral features corresponding to the electrolyte and LCO at their interface show that the electrochemical potentials at delithiation voltage steps are different from the lithiation steps at the same applied voltages. This further explains the non-responsive delithiation. The BE shift observed from the LCO surface is argued to be dominantly due to the semi-conductive nature of the sample. Overall, this article shows the importance of operando APXPS for probing non-equilibrium states in battery electrodes for understanding electron transfer in the reactions.

Liu, Qianhui [Uppsala Univ. (Sweden)] (ORCID:00000↗

Measurements of Schottky barrier at the low-k SiOC:H/Cu interface using vacuum ultraviolet photoemission spectroscopy

The band alignment between copper interconnects and their low-k interlayer dielectrics is critical to understanding the fundamental mechanisms involved in electrical leakage in low-k/Cu interconnects. In this work, vacuum-ultraviolet (VUV) photoemission spectroscopy is utilized to determine the potential of the Schottky barrier present at low-k a-SiOC:H/Cu interfaces. By examining the photoemission spectra before and after VUV exposure of a low-k a-SiOC:H (k = 3.3) thin film fabricated by plasma-enhanced chemical-vapor deposition on a polished Cu substrate, it was found that photons with energies of 4.9 eV or greater can deplete accumulated charge in a-SiOC:H films, while VUV photons with energies of 4.7 eV or less, did not have this effect. These critical values were identified to relate the electric potential of the interface barrier between the a-SiOC:H and the Cu layers. Using this method, the Schottky barrier at the low-k a-SiOC:H (k = 3.3)/Cu interface was determined to be 4.8 ± 0.1 eV.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Enhancement of voltage-controlled magnetic anisotropy through precise control of Mg insertion thickness at CoFeB|MgO interface

We studied the impact of different insertion layers (Ta, Pt, and Mg) at the CoFeB|MgO interface on voltage-controlled magnetic anisotropy (VCMA) effect and other magnetic properties. Inserting a very thin Mg layer of 0.1–0.3 nm yielded a VCMA coefficient of 100 fJ/V-m, more than 3 times higher than the average values of around 30 fJ/V-m reported in Ta|CoFeB|MgO-based structures. Ta and Pt insertion layers also showed a small improvement, yielding VCMA coefficients around 40 fJ/V-m. Electrical, magnetic, and X-ray diffraction results reveal that a Mg insertion layer of around 1.2 nm gives rise to the highest perpendicular magnetic anisotropy, saturation magnetization, as well as the best CoFe and MgO crystallinity. Other Mg insertion thicknesses give rise to either under- or over-oxidation of the CoFe|MgO interface; a strong over-oxidation of the CoFe layer leads to the maximum VCMA effect. These results show that precise control over the Mg insertion thickness and CoFe oxidation level at the CoFeB|MgO interface is crucial for the development of electric-field-controlled perpendicular magnetic tunnel junctions with low write voltage.

36 MATERIALS SCIENCE↗

The roles of carrier concentration and interface, bulk, and grain-boundary recombination for 25% efficient CdTe solar cells

CdTe devices have reached efficiencies of 22% due to continuing improvements in bulk material properties, including minority carrier lifetime. Device modeling has helped to guide these device improvements by quantifying the impacts of material properties and different device designs on device performance. One of the barriers to truly predictive device modeling is the interdependence of these material properties. For example, interfaces become more critical as bulk properties, particularly, hole density and carrier lifetime, increase. We present device-modeling analyses that describe the effects of recombination at the interfaces and grain boundaries as lifetime and doping of the CdTe layer change. The doping and lifetime should be priorities for maximizing open-circuit voltage (V oc ) and efficiency improvements. However, interface and grain boundary recombination become bottlenecks for device performance at increased lifetime and doping levels. In conclusion, this work quantifies and discusses these emerging challenges for next-generation CdTe device efficiency.

14 SOLAR ENERGY↗

Lagrangian technique to calculate window interface velocity from shock velocity measurements: Application for quartz windows

Measurement of the window interface velocity is a common technique for investigating the dynamic response materials at high strain rates. However, these measurements are limited in pressure to the range where the window remains transparent. The most common window material for this application is lithium fluoride, which under single shock compression becomes opaque at ~200 GPa. To date, no other window material has been identified for use at higher pressures. Here, we present a Lagrangian technique to calculate the interface velocity from a continuously measured shock velocity, with application to quartz. The quartz shock front becomes reflective upon melt, at ~100 GPa, enabling the use of velocity interferometry to continuously measure the shock velocity. This technique overlaps with the range of pressures accessible with LiF windows and extends the region where wave profile measurements are possible to pressures in excess of 2000 GPa. Lastly, we show through simulated data that the technique accurately reproduces the interface velocity within 20% of the initial state, and that the Lagrangian technique represents a significant improvement over a simple linear approximation.

36 MATERIALS SCIENCE↗

Shock-driven discrete vortex evolution on a high-Atwood number oblique interface

Here, we derive a model describing vorticity deposition on a high-Atwood number interface with a sinusoidal perturbation by an oblique shock propagating from a heavy into a light material. Limiting cases of the model result in vorticity distributions that lead to Richtmyer-Meshkov and Kelvin-Helmholtz instability growth. For certain combinations of perturbation amplitude, wavelength, and tilt of the shock, a regime is found in which discrete, co-aligned, vortices are deposited on the interface. The subsequent interface evolution is described by a discrete vortex model, which is found to agree well with both RAGE simulations and experiments at early times.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Emergent magnetism at the 3d-5d interface: SrMnO3/SrIrO3

Recent experiments have found new magnetic behaviors, which are different from the parent bulk materials, at the interfaces between 3 d and 5 d oxides such as SrMnO 3 (SMO) and SrIrO 3 (SIO). The system is of considerable interest due to the strong spin-orbit coupling in the 5 d materials on one hand and the double exchange physics in SMO on the other, which belongs to the class of the colossal magnetoresistive (CMR) manganites. In order to gain insight into the physics of the system, we have performed density-functional studies on a selected interface structure, viz., the (SMO) 1 (SIO) 1 superlattice, which has been experimentally grown and studied. Our density-functional results show that the interfacial magnetism is controlled by a net charge transfer at the interface from the SIO to the SMO side, turning both of them into ferromagnetic metal from the original antiferromagnetic insulating state in the bulk. The transferred electrons to the SMO side make it ferromagnetic through the Anderson-Hasegawa double exchange interaction, while the SIO part becomes ferromagnetic due to the doping of the half-filled Mott-Hubbard insulator as suggested by the Nagaoka Theorem. Our results are discussed in the context of the experiments for the same structure.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Molecular insights into ionic liquid/aqueous interface of phosphonium based phase-separable ionic liquids

Phosphonium based phase-separable ionic liquids (PSILs) are promising green solvents for dissolution of cellulose and lignin, a necessary step for conversion of biomass to fuels and chemicals. The knowledge of interfacial behavior of ionic liquid/solvent systems is critical for designing efficient separation processes. Here, molecular dynamics simulations are carried out for aqueous interface of tetraalkylphosphonium ionic liquids with chloride and acetate as anions to investigate IL miscibility with water. The transition zone from miscible to immiscible behavior was observed for alkyl chain lengths of 6 to 8. Emulsion phase was observed for [P8888]+ ion and multiple IL/water interface was observed for [P12121212]+ phosphonium cation. IL/water interface is observed to be enriched with solvated anions with phosphorous atom oriented towards the aqueous phase. The potential of mean force calculations suggest that as the alkyl chain of the phosphonium cations increase, so does the driving force for aggregation of cations in the aqueous phase. Due to the difference in the molecular shape and size, anions are better solvated by the water molecules, and these ions diffuse into the aqueous phase. Furthermore, the analysis of selected pair interactions provides insights into the nature of intermolecular forces and the role of the alkyl side chains on the interfacial properties.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Fuel-shell interface instability growth effects on the performance of room temperature direct-drive implosions

Performance degradation in direct-drive inertial confinement fusion implosions is caused by several effects, one of which is Rayleigh-Taylor (RT) instability growth during the deceleration phase. In room-temperature plastic target implosions, deceleration-phase RT growth is enhanced by the density discontinuity and finite Atwood number at the fuel-shell interface. In this paper, the Atwood number of the interface is systematically varied by altering the ratio of deuterium to tritium (D:T) within the DT gas fill. It is shown that the stability of the interface is best characterized by the effective Atwood number, which is primarily determined by radiation heating of the shell and not by the composition of the fuel. Both simulation and experimental data show that yield performance scales with the fraction of D and T present in the fuel and that the observed inferred ion temperature asymmetry $(ΔT_i = T_i^{max} - T_i^{min})$, which indicates the presence of long-wavelength modes, has a small sensitivity to the different D:T ratios.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

On the role of the zirconia/ceria interface in the degradation of solid oxide electrolysis cells

Gd-doped Ceria (GDC) barrier layers are widely used in solid oxide electrolysis cells to prevent reactions between the Y-stabilized Zirconia (YSZ) electrolyte and oxygen electrode. In some cases, electrolysis operation causes fracture near the GDC/YSZ interface. Here, we explain this effect using a numerical calculation, showing that a peak oxygen pressure is observed near the GDC/YSZ interface during electrolysis operation. Moreover, GDC/YSZ interdiffusion and possible zirconate phase formation occurring during electrode firing yield a low oxygen ion conductivity region that introduces a much higher peak oxygen partial pressure at the interdiffusion layer/YSZ interface, thereby exacerbating degradation. The results indicate that the peak pressure can be reduced and, thereby, damage can be mitigated by altering processing in order to minimize interdiffusion, decreasing the GDC layer thickness, and reducing oxygen electrode polarization resistance or altering electrolyte transport properties, e.g., changing the Gd doping level of GDC to increase the oxygen vacancy diffusivity.

Physics↗