Redox potentials of aryl derivatives from hybrid functional based first principles molecular dynamics

Acknowledgements We acknowledge the National Science Foundation of China (No. 41222015, 41273074, 41572027 and 21373166), Special Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund (the second phase), the Foundation for the Author of National Excellent Doctoral Dissertation of P. R. China (No. 201228), Newton International Fellowship Program and the financial support from the State Key Laboratory at Nanjing University. We are grateful to the High Performance Computing Center of Nanjing University for allowing us to use the IBM Blade cluster system. Open access via RSC Gold for GoldPeer reviewedPublisher PD

Acidity constants and redox potentials of uranyl ions in hydrothermal solutions

Acknowledgements We thank Matthias Krack for supplying us with the pseudopotential and basis sets for U. We acknowledge the National Science Foundation of China (No. 41222015, 41273074, 41572027 and 21373166), Special Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund (the second phase), the Foundation for the Author of National Excellent Doctoral Dissertation of PR China (No. 201228), Newton International Fellowship Program and the financial support from the State Key Laboratory at Nanjing University. We are grateful to the High Performance Computing Center of Nanjing University for allowing us to use the IBM Blade cluster system. Open access via RSC Gold 4 Gold.Peer reviewedPublisher PD

Electrochemical hydrogenation of mixed-phase TiO₂ nanotube arrays enables remarkably enhanced photoelectrochemical water splitting performance

We first report that photoelectrochemical (PEC) performance of electrochemically hydrogenated TiO2 nanotube arrays (TNTAs) as high-efficiency photoanodes for solar water splitting could be well tuned by designing and adjusting the phase structure and composition of TNTAs. Among various TNTAs annealed at different temperature ranging from 300 to 700 °C, well-crystallized single anatase (A) phase TNTAs-400 photoanode shows the best photoresponse properties and PEC performance due to the favorable crystallinity, grain size and tubular structures. After electrochemical hydrogenation (EH), anatase-rutile (A-R) mixed phase EH-TNTAs-600 photoanode exhibits the highest photoactivity and PEC performance for solar water splitting. Under simulated solar illumination, EH-TNTAs-600 achieves the best photoconversion efficiency of up to 1.52% and maximum H2 generation rate of 40.4 µmol h−1 cm−2, outstripping other EH-TNTAs photoanodes. Systematic studies reveal that the signigicantly enhanced PEC performance for A-R mixed phaes EH-TNTAs-600 photoanode could be attributed to the synergy of A-R mixed phases and intentionally introduced Ti3+ (oxygen vacancies) which enhances the photoactivity over both UV and visible-light regions, and boosts both charge separation and transfer efficiencies. These findings provide new insight and guidelines for the construction of highly efficient TiO2-based devices for the application of solar water splitting.This work was supported by the National Natural Science Foundation of China (51402078, 21702041, and 11674354), the National Basic Research Program of China (2014CB660815), and the Fundamental Research Funds for the Central Universities (JZ2016HGTB0711, JZ2016HGTB0719, and JZ2017HGPA0167)

Photoelastic plasmonic metasurfaces with ultra-large near infrared spectral tuning

Metasurfaces, consisting of artificially fabricated sub-wavelength meta-atoms with pre-designable electromagnetic properties, provide novel opportunities to a variety of applications such as light detectors/sensors, local field imaging and optical displays. Currently, the tuning of most metasurfaces requires redesigning and reproducing the entire structure, rendering them ineligible for post-fabrication shape-morphing or spectral reconfigurability. Here, we report a photoelastic metasurface with an all-optical and reversible resonance tuning in the near infrared range. The photoelastic metasurface consists of hexagonal gold nanoarrays deposited on a deformable substrate made of a liquid crystalline network. Upon photo-actuation, the substrate deforms, causing the lattice to change and, as a result, the plasmon resonance to shift. The centre wavelength of the plasmon resonance exhibits an ultra-large spectral tuning of over 245 nm, from 1490 to 1245 nm, while the anisotropic deformability also endows light-switchable sensitivity in probing polarization. The proposed concept establishes a light-controlled soft platform that is of great potential for tunable/reconfigurable photonic devices, such as nano-filters, -couplers, -holograms, and displays with structural colors.publishedVersionPeer reviewe

Assessing the structure and diversity of fungal community in plant soil under different climatic and vegetation conditions

IntroductionUnderstanding microbial communities in diverse ecosystems is crucial for unraveling the intricate relationships among microorganisms, their environment, and ecosystem processes. In this study, we investigated differences in the fungal community structure and diversity in soils from two contrasting climatic and vegetation conditions: the Xinjiang western China plateau and the Fujian southeastern coastal province.MethodsA total of 36 soil samples collected from two climatic regions were subjected to high-throughput ITS gene sequencing for fungal community analysis. In conjunction soil physicochemical properties were assessed and compared. Analyses included an examination of the relationship of fungal community structure to environmental factors and functional profiling of the community structure was using the FUNGuild pipeline.ResultsOur data revealed rich fungal diversity, with a total of 11 fungal phyla, 31 classes, 86 orders, 200 families, 388 genera, and 515 species identified in the soil samples. Distinct variations in the physicochemical properties of the soil and fungal community structure were seen in relation to climate and surface vegetation. Notably, despite a colder climate, the rhizosphere soil of Xinjiang exhibited higher fungal (α-)diversity compared to the rhizosphere soil of Fujian. β-diversity analyses indicated that soil heterogeneity and differences in fungal community structure were primarily influenced by spatial distance limitations and vegetation type. Furthermore, we identified dominant fungal phyla with significant roles in energy cycling and organic matter degradation, including members of the Sordariomycetes, Leotiomycetes, Archaeosporomycetes, and Agaricomycetes. Functional analyses of soil fungal communities highlighted distinct microbial ecological functions in Xinjiang and Fujian soils. Xinjiang soil was characterized by a focus on wood and plant saprotrophy, and endophytes, whereas in Fujian soil the fungal community was mainly associated with ectomycorrhizal interactions, fungal parasitism, and wood saprotrophy.DiscussionOur findings suggest fungal communities in different climatic conditions adapt along distinct patterns with, plants to cope with environmental stress and contribute significantly to energy metabolism and material cycling within soil-plant systems. This study provides valuable insights into the ecological diversity of fungal communities driven by geological and environmental factors