The interaction of Pu(IV) with the hematite (001) terminations: a periodic boundary condition DFT study [0.03%]
Ryan L Dempsey,Nikolas Kaltsoyannis
Ryan L Dempsey
The Enhanced Actinide Removal Plant (EARP), at Sellafield in the UK, is tasked with separating waste actinide species from an aqueous waste stream via base-induced hydrolysis of Fe(III). During this flocculation process ferrihydrite forms a...
Oxygen vacancies as electronic bridges to reinforce Ru-TiO2 metal-support interactions toward efficient electrocatalytic acidic hydrogen evolution [0.03%]
Wanjing Lai,Xiao Yang,Hailin Jiang et al.
Wanjing Lai et al.
The development of hydrogen evolution reaction (HER) electrocatalysts that combine high activity, low cost, and long-term stability is crucial for advancing zero-carbon hydrogen energy technologies. Ru, with a 4d electronic structure simila...
An ultra-broadband and thermally tunable terahertz metamaterial absorber with high fabrication tolerance [0.03%]
Hao Shi,Chunlan Wang,Tao Liu et al.
Hao Shi et al.
Terahertz (THz) broadband absorbers with high efficiency and tunability are crucial for applications in electromagnetic shielding, sensing, stealth technology, and THz communication systems. In this work, an ultra-broadband, thermally tunab...
Solution-processable homoleptic aluminum(III) catecholaldimine complex as an active material for RRAM switching device [0.03%]
Vivek Sharma,Anupam Chetia,Rishabh Raj Upadhyay et al.
Vivek Sharma et al.
In this paper, we report the synthesis and structural characterization of a new mononuclear aluminum complex 1, containing a redox-active hydrazine based catecholaldimine ligand (4,6-di-tert-butyl-2,3-dihydroxybenzylidene)furan-2-carbohydra...
Experimental and theoretical insights into the incorporation of MACl in FAPbI3 perovskite films [0.03%]
Nazlıcan Şahin Sütcü,Pelin Kavak,Ayşenur Corcor Özbay et al.
Nazlıcan Şahin Sütcü et al.
In this study, we investigate how methylammonium chloride (MACl) affects the formation and optoelectronic properties of FAPbI3 perovskite films. The perovskite precursor molarity was systematically varied (1.46-1.80 M) while keeping the MAC...
Structural evolution of BaMoO4 upon Zn doping and its influence on electrochemical behavior in hybrid supercapacitors [0.03%]
Galey Dorji,Manickam Minakshi,Sabina Shahi et al.
Galey Dorji et al.
Barium molybdate (BaMoO4) based materials are emerging as stable and environmentally benign electrodes; however, their electrochemical roles and tunability remain insufficiently explored. In this work, pristine and Zn-modified BaMoO4 materi...
A one-dimensional hybrid ferroelectric exhibiting lone pair stereoactivity based on square pyramids [0.03%]
Ya-Juan Li,Yu-Qiao Tong,Shi-Qing Yin et al.
Ya-Juan Li et al.
A new one-dimensional (1D) organic-inorganic hybrid ferroelectric connected by corner-sharing anionic square pyramids is reported. Structural analyses reveal that the ordering of organic cations and lone pair stereoactivity of square pyrami...
Enhanced low-temperature NH3-SCR activity and SO2 tolerance by Cu-SSZ-13/R(Sm, Pr, Y or La)MnOx coupled catalysts [0.03%]
Wenting Lv,Xuliang Jiang,Guangmei Wei et al.
Wenting Lv et al.
A series of Cu-SSZ-13/R(Sm, Pr, Y or La)MnOx composite catalysts were successfully synthesized by the self-assembly method. Among them, the low-temperature NH3-SCR activity and sulfur resistance of Cu-SSZ-13 are most effectively improved by...
Katarzyna Halikowska-Tarasek,Błażej Dziuk,Roman Szostak et al.
Katarzyna Halikowska-Tarasek et al.
N-Heterocyclic carbenes (NHCs) represent one of the most important ligand classes in inorganic and organometallic chemistry due to their strong σ-donor properties and the sterically hindered environment around the metal centers. Recently, ...
Zn(II) complexation promotes isomerization and oxidative rearrangements of naringenin: evidence from IR ion spectroscopy and DFT calculations [0.03%]
Lucretia Rotari,Valeria Vergine,Giel Berden et al.
Lucretia Rotari et al.
Flavonoids are widespread natural polyphenols whose biological activity is closely connected to their ability to coordinate essential transition metals and modulate redox processes. In particular, complexation with metal ions such as Zn(II)...