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Despite the enormous success and popularity of density-functional theory, systematic verification and validation studies are still limited in number and scope. Here, we propose a protocol to test publicly available pseudopotential libraries, based on several independent criteria including verification against all-electron equations of state and plane-wave convergence tests for phonon frequencies, band structure, cohesive energy and pressure. Adopting these criteria we obtain curated pseudopotential libraries (named SSSP or standard solid-state pseudopotential libraries), that we target for high-throughput materials screening (“SSSP efficiency”) and high-precision materials modelling (“SSSP precision”). This latter scores highest among open-source pseudopotential libraries available in the Δ-factor test of equations of states of elemental solids.

The development of statistical tools based on machine learning (ML) and deep networks is actively sought for materials design problems. While structure-property relationships can be accurately determined using quantum mechanical methods, these first-principles calculations are computationally demanding, limiting their use in screening a large set of candidate structures. Herein, we use convolutional neural networks to develop a predictive model for the electronic properties of metal halide perovskites (MHPs) that have a billions-range materials design space. We show that a well-designed hierarchical ML approach has a higher fidelity in predicting properties of the MHPs compared to straight-forward methods. In this architecture, each neural network element has a designated role in the estimation process from predicting complex features of the perovskites such as lattice constant and octahedral till angle to narrowing down possible ranges for the values of interest. Using the hierarchical ML scheme, the obtained root-mean-square errors for the lattice constants, octahedral angle and bandgap for the MHPs are 0.01 Å, 5°, and 0.02 eV, respectively. Our study underscores the importance of a careful network design and a hierarchical approach to alleviate issues associated with imbalanced dataset distributions, which is invariably common in materials datasets.

Electrostriction is a property of dielectric materials whereby an applied electric field induces a mechanical deformation proportional to the square of that field. The magnitude of the effect is usually minuscule (<10 –19  m 2  V –2 for simple oxides). However, symmetry-breaking phenomena at the interfaces can offer an efficient strategy for the design of new properties 1 , 2 . Here we report an engineered electrostrictive effect via the epitaxial deposition of alternating layers of Gd 2 O 3 -doped CeO 2 and Er 2 O 3 -stabilized δ-Bi 2 O 3 with atomically controlled interfaces on NdGaO 3 substrates. The value of the electrostriction coefficient achieved is 2.38 × 10 –14  m 2  V –2 , exceeding the best known relaxor ferroelectrics by three orders of magnitude. Our theoretical calculations indicate that this greatly enhanced electrostriction arises from coherent strain imparted by interfacial lattice discontinuity. These artificial heterostructures open a new avenue for the design and manipulation of electrostrictive materials and devices for nano/micro actuation and cutting-edge sensors. A system consisting of alternating thin films of two dielectrics is used to produce greatly enhanced electrostriction derived from coherent strain imparted by interfacial lattice discontinuity.

The limited choice of oxygen evolution reaction catalysts for proton exchange membrane water electrolyzers hinders their large-scale commercialization. Cobalt-based catalysts are promising candidates and usually undergo surface reconstruction into CoOOH-like structures. However, the directly synthesized CoOOH has not yet been investigated in acidic environments. Here, we show that the CoOOH is active across the whole pH range, while its redox features are pH dependent. Operando hard X-ray absorption spectroscopy characterizations show a pH-induced change in Co oxidation onset, but no change in the coverage of redox-active Co species before the oxygen evolution reaction. The pH-dependent catalytic performance is connected to the interfacial Co oxidative transformations under electrocatalytic conditions. By combining the kinetic isotope effect and the apparent activation energy with theoretical verification, we offer the mechanistic discussion of the possible reaction pathway for CoOOH. In addition, CoOOH demonstrates a stable cell potential of 100 mA cm −2 for 400 h in a proton exchange membrane water electrolyzer. These results shed light on both the fundamental electrochemical properties of CoOOH and its potential for practical device applications. Current catalysts for water-splitting electrolyzers are scarce and unstable under acidic conditions. Here, the authors report that cobalt oxyhydroxide works across all pH levels, delivering stable industrial-scale current for 400 h while its redox behavior adapts with acidity.

Metal nanoparticle exsolution from metal oxide hosts has recently garnered great attention to improve the performance of energy conversion and storage devices. In this study, the nickel exsolution mechanisms in a vertically aligned nanostructure (VAN) thin film of heteroepitaxial (Sr 0.9 Pr 0.1 ) 0.9 Ti 0.9 Ni 0.1 O 3−δ -Ce 0.9 Gd 0.1 O 1.95 with a columnar architecture was investigated for the first time. Experimental results and Density Functional Theory (DFT) calculations reveal that the multiple vertical interphases in a VAN with a hierarchical arrangement provide faster and more selective Ni diffusion pathways to the surface than traditional bulk diffusion in epitaxial films. Kinetic studies conducted at different temperatures and times indicate that the nucleation process of the exsolved metal nanoparticles primarily takes place at the surface through the phase boundaries of the columns. The vertical strain is crucial in preserving the film’s microstructure, yielding a robust heteroepitaxial architecture after reduction. This innovative heteromaterial opens up new possibilities for designing efficient devices through advanced structural engineering to achieve controlled nanoparticle formation. Exsolved Nickel nanoparticles enhance the performance in energy conversion devices. Here, we report a nanoengineered vertically aligned nanostructure (VAN) that provides faster and more selective paths for Ni diffusion compared to traditional films.

Enzymatic degumming using phospholipase C (PLC) enzymes may be used in environmentally friendly processes with improved oil recovery yields. In this work, phosphatidylinositol-specific phospholipase C (PIPLC) candidates obtained from an in silico analysis were evaluated for oil degumming. A PIPLC from Lysinibacillus sphaericus was shown to efficiently remove phosphatidylinositol from crude oil, and when combined with a second phosphatidylcholine and phosphatidylethanolamine-specific phospholipase C, the three major phospholipids were completely hydrolyzed, providing an extra yield of oil greater than 2.1%, compared to standard methods. A remarkably efficient fed-batch Escherichia coli fermentation process producing ∼14 g/L of the recombinant PIPLC enzyme was developed, which may facilitate the adoption of this cost-effective oil-refining process.

Electrostriction is the upsurge of strain under an electric field in any dielectric material. Oxygen-defective metal oxides, such as acceptor-doped ceria, exhibit high electrostriction 10 -17 m 2 V -2 values, which can be further enhanced via interface engineering at the nanoscale. This effect in ceria is “non-classical” as it arises from an intricate relation between defect-induced polarisation and local elastic distortion in the lattice. Here, we investigate the impact of mismatch strain when epitaxial Gd-doped CeO 2 thin films are grown on various single-crystal substrates. We demonstrate that varying the compressive and tensile strain can fine-tune the electromechanical response. The electrostriction coefficients achieve a large M 11  ≈ 3.6·10 -15 m 2 V -2 in lattices of in-plane compressed films, i.e., a positive tetragonality ( c/a -1 > 0), with stress above 3 GPa at the film/substrate interface. Chemical and structural analysis suggests that the high electrostriction stems from anisotropic distortions in the local lattice strain, which lead to constructively oriented elastic dipoles and Ce 3+ electronic defects. Non-classical electrostriction in fluorites arises from defect-induced polarization and lattice distortions. This study shows that mismatch strain in Gd-doped CeO 2 thin films fine-tunes electromechanical responses, achieving high electrostriction above 10− 15 m 2 V −2 .

The growing demand for food and biofuels urges the vegetable oil processing industry to adopt cleaner technologies to mitigate the environmental pollution caused by chemical refining processes. Over the past decade, several enzymatic methods have proven to be efficient at reducing the generated waste, but improving the benefit-cost ratio is still necessary for the widespread adoption of this technology. In this work, we show that lecithin:cholesterol acyltransferase from Aeromonas enteropelogenes (LCATAE) provides a higher extra-yield of soybean oil than a type A1 phospholipase (PLA) enzyme currently commercialized for soybean oil deep degumming. Our model indicates that crude soybean oil treated with the new enzyme generates 87% more neutral oil from phospholipids than the widely used PLA, with the corresponding reduction in waste and byproducts generation. The refined oil retains the phytosterols naturally present in crude oil, enriching its nutritional value. The results presented here position LCATAE as a promising candidate to provide the green solutions needed by the industrial oil processing sector.Key points• Selected LCAT gene candidates were expressed in E. coli.• Aeromonas enteropelogenes LCAT hydrolyzes all the phospholipids present in crude soybean oil.• The LCAT enzyme provides a higher yield of neutral oil than commercial PLA enzymes and generates less waste.• The degummed oil retains sterols with high nutritional value.

The formation of solid electrolyte interphase on graphite anodes plays a key role in the efficiency of Li-ion batteries. However, to date, fundamental understanding of the formation of LiF as one of the main solid electrolyte interphase components in hexafluorophosphate-based electrolytes remains elusive. Here, we present experimental and theoretical evidence that LiF formation is an electrocatalytic process that is controlled by the electrochemical transformation of HF impurity to LiF and H 2 . Although the kinetics of HF dissociation and the concomitant production of LiF and H 2 is dependent on the structure and nature of surface atoms, the underlying electrochemistry is the same. The morphology, and thus the role, of the LiF formed is strongly dependent on the nature of the substrate and HF inventory, leading to either complete or partial passivation of the interface. Our finding is of general importance and may lead to new opportunities for the improvement of existing, and design of new, Li-ion technologies. Despite the central role that the solid electrolyte interphase plays on the efficiency of Li-ion batteries, little is known about its formation mechanism. It is now shown that LiF forms on graphite anodes as a result of the electrocatalytic transformation of HF impurities present in the electrolyte.

The HLA-G gene is predominantly expressed at the maternal–fetal interface. It has been associated with maternal–fetal tolerance and in the inhibition of cytotoxic T lymphocyte and natural killer cytolytic functions. At least two variations in the 3′untranslated region (UTR) of HLA-G locus are associated with HLA-G expression levels, the 14-bp deletion/insertion polymorphism and the +3142 single-nucleotide polymorphism (SNP). However, this region has not been completely characterized yet. The variability of the 3′UTR of HLA-G gene and its haplotype structure were characterized in 155 individuals from Brazil, as well as HLA-G alleles associated with each of the 3′UTR haplotype. The following eight variation sites were detected: the 14-bp polymorphism and SNPs at the positions +3003T/C, +3010C/G, +3027A/C, +3035C/T, +3142G/C, +3187A/G and +3196C/G. Similarly, 11 different 3′UTR haplotypes were identified and several HLA-G alleles presented only one 3′UTR haplotype. In addition, a high linkage disequilibrium among the variation sites was detected, especially among the 14-bp insertion and the alleles +3142G and +3187A, all previously associated with low mRNA availability, demonstrating that their effects are not independent. The detailed analyses of 3′UTR of the HLA-G locus may shed some light into mechanisms underlying the regulation of HLA-G expression.