Analyses of hydrogen local environments in metals and intermetallic compounds using inelastic neutron scattering calculations based on first-principles hydrogen adiabatic potentials.

This study re-evaluates the theoretical approach to analyzing inelastic neutron spectra of hydrogen-containing metals and intermetallic compounds. Previously, these analyses utilized hydrogen quantum nuclear states, modeled as solutions to the Schrödinger equation. The potential surfaces in these models were approximated from the total energies derived from first-principles electronic structure calculations. The current study improves upon this method by employing more efficient and accurate treatments for sampling the potential surface. It utilizes symmetrically irreducible sampling points arranged on densely populated mesh grids for the first-principles calculations. A comparative analysis of the theoretical predictions with experimental spectra for hydrides of Ti2Sb and Ti3Sb, as well as a LaNi5hydrogen primary solid solution, demonstrates that this approach is promising for elucidating the unknown local environments of hydrogen atoms in systems where the approximate potential well describes the hydrogen quantum states.

Simultaneously Engineering the First and Second Coordination Shells of Single Iron Catalysts for Enhanced Oxygen Reduction.

The atomically dispersed Fe-N4 active site presents enormous potential for various renewable energy conversions. Despite its already remarkable catalytic performance, the local atomic microenvironment of each Fe atom can be regulated to further enhance its efficiency. Herein, a novel conceptual strategy that utilizes a simple salt-template polymerization method to simultaneously adjust the first coordination shell (Fe-N3 S1 ) and second coordination shell (C-S-C, a structure similar to thiophene) of Fe-N4 isolated atoms is proposed. Theoretical studies suggest that this approach can redistribute charge density in the MN4 moiety, lowering the d-band center of the metal site. This weakens the binding of oxygenated intermediates, enhancing oxygen reduction reaction (ORR) activity when compared to only implementing coordination shell regulation. Based on the above discovery, a single Fe atom electrocatalyst with the optimal Fe-N3 S1 -S active moiety incorporated in nitrogen, sulfur co-doped graphene (Fe-SAc/NSG) is designed and synthesized. The Fe-SAc/NSG catalyst exhibits excellent alkaline ORR activity, exceeding benchmark Pt/C and most Fe-SAc ORR electrocatalysts, as well as superior stability in Zn-air battery. This work aims to pave the way for creating highly active single metal atom catalysts through the localized regulation of their atomic structure.

Home-Dwelling Older Adults' Day-to-Day Community Interactions: A Qualitative Study.

BACKGROUND: Many home-dwelling older adults present abnormal behaviours related to dementia or to non-dementia cognitive impairment (e.g., agitation, anxiety, apathy, etc.). Because many older adults live at home alone or are able to hide any signs of abnormal behaviours from others, the non-healthcare workers who interact with older adults on a daily basis are key actors in detecting those behaviours and orienting older adults towards appropriate support services. To the best of our knowledge, no studies to date have explored the daily interactions experienced between older adults and the various non-healthcare workers whom they regularly encounter in the community. This work aimed to identify the non-healthcare workers who are regularly in direct contact with older adults during their day-to-day activities and then develop specific training for these workers on the subject of abnormal behaviours among the elderly. METHODS: This qualitative and ethnographic study asked 21 home-dwelling older adults aged 65 years old or more to answer open-ended questions. Sixteen had no self-reported cognitive impairments, and five had a probable or diagnosed slight cognitive impairment or mild-to-moderate dementia. A thematic analysis of the data was carried out. RESULTS: The non-healthcare workers who spent the most time with older adults with and without reported cognitive impairments were those working in cafés or tea rooms and leisure or activity centres. CONCLUSIONS: In view of the significant amounts of contact between home-dwelling older adults and non-healthcare workers, it seems necessary and sensible to increase non-healthcare workers' knowledge about abnormal behaviours, especially by offering them training. The proactive detection and identification of older adults' abnormal behaviours by non-healthcare workers will ensure earlier care and reduce avoidable hospitalisations, institutionalisations and costs linked to geriatric healthcare.

Design of Local Atomic Environments in Single-Atom Electrocatalysts for Renewable Energy Conversions.

Single-atom electrocatalysts (SAECs) have recently attracted tremendous research interest due to their often remarkable catalytic responses, unmatched by conventional catalysts. The electrocatalytic performance of SAECs is closely related to the specific metal species and their local atomic environments, including their coordination number, the determined structure of the coordination sites, and the chemical identity of nearest and second nearest neighboring atoms. The wide range of distinct chemical bonding configurations of a single-metal atom with its surrounding host atoms creates virtually limitless opportunities for the rational design and synthesis of SAECs with tunable local atomic environment for high-performance electrocatalysis. In this review, the authors first identify fundamental hurdles in electrochemical conversions and highlight the relevance of SAECs. They then critically examine the role of the local atomic structures, encompassing the first and second coordination spheres of the isolated metal atoms, on the design of high-performance SAECs. The relevance of single-atom dopants for host activation is also discussed. Insights into the correlation between local structures of SAECs and their catalytic response are analyzed and discussed. Finally, the authors summarize major challenges to be addressed in the field of SAECs and provide some perspectives in the rational construction of superior SAECs for a wide range of electrochemical conversions.

Species compositions of terrestrial isopods in public parks of a commuter town in Japan.

The species compositions of terrestrial isopod assemblages in 150 public parks in a commuter town in Japan were investigated. Eleven species of terrestrial isopods were present, of which seven were considered native or oriental species, and four were exotic species originally distributed in the Mediterranean and European regions. An exotic species Armadillidiumvulgare Latreille, 1804 was found in all parks. Logistic model analysis indicated that the surrounding land use affected the distributions of three native species, Burmoniscuskathmandius (Schmalfuss, 1983), Ligidiumkoreanum Flasarova, 1972, and Mongoloniscuskoreanus Verhoeff, 1930, indicating that landscape properties are important factors that limit the distributions of terrestrial isopods. The present study also showed that the public parks surrounded by forests or semi-natural environments in a commuter town provide habitats for native terrestrial isopods.

Analysis of adult damselfly fecal material aids in the estimation of antibiotic-resistant Enterobacterales contamination of the local environment.

Because damselflies are ubiquitously but focally present in natural environments and play a critical role as predators of other insect species, the fecal matter of damselflies may be useful for investigating antibiotic-resistant bacterial populations, including human pathogens, in local environments. We therefore examined the prevalence of antibiotic-resistant bacteria, including Enterobacterales, in fecal material from 383 damselflies (adults and larvae) collected from seven locations around Sapporo City, Japan, in 2016 and 2017. Fecal samples were plated on soybean casein digest (SCD) agar plates with and without antibiotics (SCD-A and SCD-w/o, respectively) to identify environmental bacteria and gut bacteria, respectively, and on MacConkey agar plates with antibiotics (MacConkey-A) to select for Gram-negative bacteria, including human pathogenic Enterobacterales species. The prevalence of colonies on each of the plates was compared, and representative colonies on MacConkey-A plates were identified to the species level using an API 20E kit and the MALDI Biotyper system. Overall, SCD-w/o plates showed a gut bacterial load of approximately 108 colony-forming units per adult damselfly or larva. There was a significant difference between the prevalence of colonies on the SCD-A and MacConkey-A plates, and a significantly increased prevalence of antibiotic-resistant bacteria on MacConkey-A plates was observed in samples collected from Shinoroshinkawa. Cluster analysis based on minimum inhibitory concentration values of 59 representative isolates from MacConkey-A agar plates revealed that samples from Shinoroshinkawa contained a higher prevalence of Enterobacterales than those from other sampling locations. Thus, fecal materials discharged by adult damselflies could be used in future studies as a simple tool for estimating antibiotic-resistant bacteria, including Enterobacterales species, in the local environment.