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Platinum hydride formation during cathodic corrosion in aqueous solutions.
Nat Mater
January 2025
Leiden Institute of Chemistry, Leiden University, Leiden, The Netherlands.
Cathodic corrosion is an electrochemical phenomenon that etches metals at moderately negative potentials. Although cathodic corrosion probably occurs by forming a metal-containing anion, such intermediate species have not yet been observed. Here, aiming to resolve this long-standing debate, our work provides such evidence through X-ray absorption spectroscopy.
View Article and Find Full Text PDFA first-principles study of SOF and SOF adsorption onto PdSe-based monolayers: favorable sensitivity and selectivity by doping single Cu or Rh atom.
Environ Res
January 2025
College of Artificial Intelligence, Southwest University, Chongqing 400715, China; Hubei Engineering Research Center for Safety Monitoring of New Energy and Power Grid Equipment, Hubei University of Technology, Wuhan 430068, China. Electronic address:
In this first-principles study, we simulate the adsorption of SOF and SOF molecules on the pristine, Cu- and Rh-doped PdSe monolayer, in order to explore their potentials as novel gas sensors for status evaluation of the SF-insulation devices. Single Cu or Rh atom is doped by the replacement of a Se atom within the PdSe surface, with the formation energy of 0.40 and -0.
View Article and Find Full Text PDFMultisite synergistic interaction induced selective adsorption of CB5-TiCT complex for strontium ion: A combined theoretical and experimental study.
J Hazard Mater
January 2025
Laboratory of Nuclear Energy Chemistry, Institute of High Energy Physics, Chinese Academy of Sciences, Beijing 100049, China; School of Nuclear Science and Engineering, and Key Laboratory of Nuclear Power Systems and Equipment/Ministry of Education, Shanghai Jiao Tong University, Shanghai 200240, China. Electronic address:
In this work, we use a well-defined water-soluble macrocyclic molecule cucurbit[5]uril (CB5) to modify 2D TiCT MXene and assemble a novel high-performance adsorbent CB5-TiCT for Sr ion by density functional theory and experimental methods. The structural stabilities of two distinct types of CB5-TiCT (T = F, O and OH) complexes, i.e.
View Article and Find Full Text PDFSingle-atom lead ion adsorption behavior on TiCO MXene under different electrode potentials.
Phys Chem Chem Phys
January 2025
School of Materials Science and Engineering, Jiangxi University of Science and Technology, Ganzhou 341000, P. R. China.
First-principles calculations, particularly density functional theory (DFT) combined with D3 dispersion correction (DFT+D3), have proven to be valuable tools in simulating the adsorption of lead ions on TiCO surfaces. However, conventional theoretical models assume electrically neutral systems under vacuum conditions, neglecting the solvent environment and electrode potential's crucial effects. This study employed an implicit solvent model, treating the solvent as a continuous and homogeneous medium to capture the influence of different solvents by varying their dielectric constants.
View Article and Find Full Text PDFPrediction of the Topologically Nontrivial Phase in Three-Dimensional ABX Zintl Compounds.
ACS Omega
January 2025
Department of Physics, National Sun Yat-Sen University, Kaohsiung 80424, Taiwan.
Zintl compounds have garnered research interest due to their diverse technological applications. Utilizing first-principles calculations, we performed a systematic study of ABX (A = Li, Na, K, Rb, or Cs; B = Si, Ge, Sn, or Pb; and X = P, As, Sb, or Bi) Zintl materials with the 6 KSnSb-type structure. Notably, six ABX Zintl compounds (RbSiBi, CsSiBi, LiGeBi, KGeBi, RbGeBi, and CsGeBi) were found to have topologically nontrivial phases, as demonstrated by the invariant computed using the hybrid functional HSE06.
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