Surface Activation by Single Ru Atoms for Enhanced High-Temperature CO2 Electrolysis.

Cathodic CO2 adsorption and activation is essential for high-temperature CO2 electrolysis in solid oxide electrolysis cells (SOECs). However, the component of oxygen ionic conductor in the cathode displays limited electrocatalytic activity. Herein, stable single Ruthenium (Ru) atoms are anchored on the surface of oxygen ionic conductor (Ce0.8 Sm0.2 O2-δ , SDC) via the strong covalent metal-support interaction, which evidently modifies the electronic structure of SDC surface for favorable oxygen vacancy formation and enhanced CO2 adsorption and activation, finally evoking the electrocatalytic activity of SDC for high-temperature CO2 electrolysis. Experimentally, SOEC with the Ru1 /SDC-La0.6 Sr0.4 Co0.2 Fe0.8 O3-δ cathode exhibits a current density as high as 2.39 A cm-2 at 1.6 V and 800 °C. This work expands the application of single atom catalyst to the high-temperature electrocatalytic reaction in SOEC and provides an efficient strategy to tailor the electronic structure and electrocatalytic activity of SOEC cathode at the atomic scale.

In silico design of MHC class I high binding affinity peptides through motifs activation map.

BACKGROUND: Finding peptides with high binding affinity to Class I major histocompatibility complex (MHC-I) attracts intensive research, and it serves a crucial part of developing a better vaccine for precision medicine. Traditional methods cost highly for designing such peptides. The advancement of computational approaches reduces the cost of new drug discovery dramatically. Compared with flourishing computational drug discovery area, the immunology area lacks tools focused on in silico design for the peptides with high binding affinity. Attributed to the ever-expanding amount of MHC-peptides binding data, it enables the tremendous influx of deep learning techniques for modeling MHC-peptides binding. To leverage the availability of these data, it is of great significance to find MHC-peptides binding specificities. The binding motifs are one of the key components to decide the MHC-peptides combination, which generally refer to a combination of some certain amino acids at certain sites which highly contribute to the binding affinity. RESULT: In this work, we propose the Motif Activation Mapping (MAM) network for MHC-I and peptides binding to extract motifs from peptides. Then, we substitute amino acid randomly according to the motifs for generating peptides with high affinity. We demonstrated the MAM network could extract motifs which are the features of peptides of highly binding affinities, as well as generate peptides with high-affinities; that is, 0.859 for HLA-A*0201, 0.75 for HLA-A*0206, 0.92 for HLA-B*2702, 0.9 for HLA-A*6802 and 0.839 for Mamu-A1*001:01. Besides, its binding prediction result reaches the state of the art. The experiment also reveals the network is appropriate for most MHC-I with transfer learning. CONCLUSIONS: We design the MAM network to extract the motifs from MHC-peptides binding through prediction, which are proved to generate the peptides with high binding affinity successfully. The new peptides preserve the motifs but vary in sequences.

Free volume dependence of the dielectric constant of poly(vinylidene fluoride) nanocomposite films.

The free volume effects on the dielectric properties of the polymer are ambiguous, and the quantitative effect of free volume on the dielectric properties has rarely been systematically studied, especially in the high-elastic state dipolar (HESD) polymer. In this work, the free volume of dipolar poly(vinylidene fluoride) (PVDF) is regulated by the addition of Al2O3, which greatly increase the size of free volume holes. Then the effect of free volume on the dielectric properties of PVDF/Al2O3 composites is discussed. The greatly enlarged size of free volume holes is believed to potentially generate disparate effects on dielectric constant under different frequencies in such kinds of HESD polymer-based composites, bringing about more remarkable frequency dependence of the dielectric constant. The influence of atomic-scale microstructure based on free volume further clarifies the free volume effects on the dielectric properties and provides valuable insights for the research of dielectric behaviour of polymer composites, which is constructive to design novel dielectric materials and further optimize the dielectric properties of dipolar dielectric polymer composites.

Effect of Vacancy Behavior on Precipitate Formation in a Reduced-Activation V-Cr-Mn Medium-Entropy Alloy.

In this work, we studied the evolution of vacancy-like defects and the formation of brittle precipitates in a reduced-activation V-Cr-Mn medium-entropy alloy. The evolution of local electronic circumstances around Cr and Mn enrichments, the vacancy defects, and the CrMn3 precipitates were characterized by using scanning electron microscopy with energy-dispersive spectroscopy, X-ray diffraction, and positron annihilation spectroscopy. The microstructure measurements showed that the Mn and Cr enrichments in the as-cast sample significantly evolved with temperature, i.e., from 400 °C, the Cr/Mn-segregated regions gradually dissolved into the matrix and then disappeared, and from 900 °C to 1000 °C, they existed as CrMn3 precipitates. The crystallite size of the phase corresponding to CrMn3 precipitates was about 29.4 nm at 900 °C and 43.7 nm at 1000 °C. The positron annihilation lifetime results demonstrated that the vacancies mediated the migration of Cr and Mn, and Cr and Mn segregation finally led to the formation of CrMn3 precipitates. The coincidence Doppler broadening results showed that the characteristic peak moved to the low-momentum direction, due to an increase in the size of the vacancy defects at the interface and the formation of CrMn3 precipitates.

Study of Interaction Mechanism between Positrons and Ag Clusters in Dilute Al-Ag Alloys at Low Temperature.

The microstructural evolution of dilute Al-Ag alloys in its early aging stage and at low temperatures ranging from 15 K to 300 K was studied by the combined use of Positron annihilation lifetime spectroscopy (PALS), high resolution transmission electron microscopy (HRTEM), and positron annihilation Coincidence Doppler broadening (CDB) techniques. It is shown that at low temperatures below 200 K, an Ag-vacancy complex is formed in the quenched alloy, and above 200 K, it decomposes into Ag clusters and monovacancies. Experimental and calculation results indicate that Ag clusters in Al-Ag alloys can act as shallow trapping sites, and the positron trapping rate is considerably enhanced by a decreasing measurement temperature.

Characterization of implantation induced defects in Si-implanted SiO2 film.

Si-implanted thermal SiO2 layers and their annealing behaviour were investigated. In the results of variable-energy positron annihilation spectroscopy, the defects caused by ion implantation are manifested as a particularly low S parameter in the Si ion implantation region of the SiO2 layer. Compared with Fourier transform infrared measurements, it suggests that the decrease of the line shape S parameter after implantation is related to the compaction of implanted layers induced by the breaking of the SiO2 network structure. The presence of blue band emission (430-470 nm) in the implanted SiO2 layer is associated with neutral oxygen vacancy. An increase of the S parameter in the implanted layers is observed after annealing at different temperatures, but it is impossible completely recover the pre-implantation condition after a thermal treatment.