A5013446361- Boron and Carbon Nanomaterials Research
- Boron Compounds in Chemistry
- Chalcogenide Semiconductor Thin Films
- Perovskite Materials and Applications
- Organoboron and organosilicon chemistry
- Porphyrin and Phthalocyanine Chemistry
- Inorganic Fluorides and Related Compounds
- Conducting polymers and applications
- MXene and MAX Phase Materials
- Magnetism in coordination complexes
- Atmospheric Ozone and Climate
- Atmospheric chemistry and aerosols
- Advanced Chemical Physics Studies
- Molecular Sensors and Ion Detection
- Crystallography and molecular interactions
- Industrial Gas Emission Control
- TiO2 Photocatalysis and Solar Cells
- Metabolism, Diabetes, and Cancer
- Color Science and Applications
- Luminescence and Fluorescent Materials
- Per- and polyfluoroalkyl substances research
- Quantum Dots Synthesis And Properties
- Polydiacetylene-based materials and applications
- Carbon Dioxide Capture Technologies
- Synthesis and characterization of novel inorganic/organometallic compounds
Tsinghua Sichuan Energy Internet Research Institute
2024
Tsinghua University
2024
Binzhou University
2015-2024
Shaanxi University of Technology
2022-2024
Binzhou Medical University
2024
Carnegie Mellon University
2022
Shanxi University
2015-2020
State Key Laboratory of Quantum Optics and Quantum Optics Devices
2020
Shanxi University of Traditional Chinese Medicine
2015-2018
Beijing National Laboratory for Molecular Sciences
2016
Free-standing boron nanocages or borospherenes have been observed recently for B40− and B40. There is evidence that a family of may exist. However, the smallest borospherene still not known. Here, we report experimental computational seashell-like cage B28− B28. Photoelectron spectrum indicated contributions from different isomers. Theoretical calculations showed competing global minimum with planar isomer it shown to be present in cluster beam, contributing photoelectron spectrum. The...
Nickel-rich ternary cathodes are highly favored for lithium metal batteries due to their high energy density and operating voltage. However, challenges such as interfacial side reactions, thermal instability, capacity...
A planar, elongated B15(+) cationic cluster is shown to be structurally fluxional and functions as a nanoscale tank tread on the basis of electronic structure calculations, bonding analyses, molecular dynamics simulations. The outer B11 peripheral ring behaves like flexible chain gliding around an inner B4 rhombus core, almost freely at temperature 500 K. rotational energy barrier only 1.37 kcal mol(-1) (0.06 eV) PBE0/6-311+G* level, further refined 1.66 (0.07 single-point...
The defects in perovskite films are one of the most non-negligible factors that can attenuate performances solar cell. This work fabricates defect-reduced film by using lead indicator (dithizone) as an additive functional layer. dithizone retard crystallization rate films, passivate defects, and enhance structure stability coordinating with atoms. As a result, device doped yields outstanding power conversion efficiency stability.
Gas-phase anion photoelectron spectroscopy (PES) is combined with global structural searches and electronic structure calculations at the hybrid Becke 3-parameter exchange functional Lee-Yang-Parr correlation (B3LYP) single-point coupled-cluster single, double, perturbative triple excitations (CCSD(T)) levels to probe properties chemical bonding of B4O40/− clusters. The measured PES spectra B4O4− exhibit a major band adiabatic vertical detachment energies (ADE VDE) 2.64 ± 0.10 2.81 eV,...
The concept of boronyl (BO) and the BO/H isolobal analogy build an interesting structural link between boron oxide clusters hydrocarbons. Based upon global-minimum searches first-principles electronic calculations, we present here perfectly planar C2v B5O5 (+) (1, (1)A1), (2, (2)A1), tetrahedral Cs (-) (3, (1)A') clusters, which are global minima systems. Structural molecular orbital analyses indicate that (1) [B3O3(BO)2 (+)] (2) [B3O3(BO)2] feature aromatic six-membered boroxol (B3O3) ring...
We present a combined photoelectron spectroscopy and first-principles theory study on the structural electronic properties chemical bonding of B3O3−/0 B3O3H−/0 clusters. The concerted experimental theoretical data show that global-minimum structures B3O3 B3O3H neutrals are very different from those their anionic counterparts. B3O3− anion is characterized to possess V-shaped OB–B–BO chain with overall C2v symmetry (1A), in which central B atom interacts two equivalent boronyl (B≡O) terminals...
Boron oxide clusters offer intriguing molecular models for the electron-deficient system, in which boronyl (BO) group plays a key role and interplay between localized BO triple bond multicenter electron delocalization dominates chemical bonding. Here we report structural, electronic, bonding properties of B4O4(+) cationic cluster on basis unbiased Coalescence Kick global-minimum searches first-principles electronic structural calculations at B3LYP single-point CCSD(T) levels. The is shown to...
Inorganic analogues of hydrocarbons or polycyclic aromatic (PAHs) are current interest in chemistry. Based upon global structural searches and B3LYP CCSD(T) calculations, we present herein the perfectly planar dicyclic boron sulfide clusters: D2h B6S6 (1, 1Ag), B6S6− (2, 2B3u), B6S62− (3, 1Ag). These minima systems, being at least 0.73, 0.81, 0.53 eV lower energy, respectively, than their alternative isomers level. The structures feature twin B3S2 five-membered rings, which fused together...
Multifold (π and σ) four-center four-electron o-bonds are uncovered in rhombic Be<sub>2</sub>O<sub>2</sub>and Si<sub>2</sub>O<sub>2</sub>binary clusters, which considered to be aromatic.
Based upon global searches and electronic structure calculations at the B3LYP CCSD(T) levels, we present global-minimum structures of two ternary B-O-H B-S-H rhombic clusters: D2h B2O2H2 (1, (1)Ag) C2v B2S2H2 (2, (1)A1). Both species feature a B2X2 (X = O or S) four-membered ring as core, with H atoms attached terminally. The former cluster is perfectly planar, whereas latter undergoes slight butterfly distortion. Bonding analyses reveal four-center four-electron (4c-4e) o-bond in these...
NH2SO3H is an effective nucleation agent for the formation of atmospheric aerosols and cloud particles. So, ammonolysis SO3 to form without with neutral (H2O) basic (NH3) trace gases has been extensively investigated. However, acidic gas X (X = H2SO4 CH3SO3H)-assisted still up debate. In this work, a comprehensive theoretical investigation X-assisted its reverse reaction (the isomerization SO3-···NH3+) was carried out in phase at air-water interface. The gas-phase results show that...
The electroplating industry is an important source of per- and polyfluoroalkyl substances (PFAS) contamination, but there a lack comprehensive studies on the occurrence, transport, removal PFAS in parks. In this study, we investigated typical parks China conducted first full-scale from chromium-plating wastewater using pore-enlarged granular activated carbon (GAC) hydrophobic anion exchange resin (AER). results showed that 6:2 fluorotelomer sulfonate (6:2 FTS) gradually replaced...
Boron clusters can serve as inorganic analogues of hydrocarbons or polycyclic aromatic (PAHs). We present herein, based upon global searches and electronic structural calculations at the B3LYP CCSD(T) levels, global-minimum structures two boron-sulfur hydride clusters: C2v B3S2H3(-) (1, (2)B1) B3S2H3 (2, (1)A1). Both species are perfectly planar feature a five-membered B3S2 ring core, with three H atoms attached terminally to B sites. Chemical bonding analysis shows that (1) has delocalized...
Abstract The defects in perovskite films are one of the most non‐negligible factors that can attenuate performances solar cell. This work fabricates defect‐reduced film by using lead indicator (dithizone) as an additive functional layer. dithizone retard crystallization rate films, passivate defects, and enhance structure stability coordinating with atoms. As a result, device doped yields outstanding power conversion efficiency stability.