A5048822014- Boron and Carbon Nanomaterials Research
- Advanced Thermoelectric Materials and Devices
- Boron Compounds in Chemistry
- Chalcogenide Semiconductor Thin Films
- Catalytic Processes in Materials Science
- Organoboron and organosilicon chemistry
- Catalysts for Methane Reforming
- CO2 Reduction Techniques and Catalysts
- Inorganic Chemistry and Materials
- Advanced Photocatalysis Techniques
- Hydrogen Storage and Materials
- Fullerene Chemistry and Applications
- Quantum Dots Synthesis And Properties
- Thermal properties of materials
- Advanced Nanomaterials in Catalysis
- MXene and MAX Phase Materials
- Topological Materials and Phenomena
- 2D Materials and Applications
- Soil and Water Nutrient Dynamics
- Water Quality and Pollution Assessment
- TiO2 Photocatalysis and Solar Cells
- Nanocluster Synthesis and Applications
- Perovskite Materials and Applications
- Graphene research and applications
- Electrocatalysts for Energy Conversion
Taiyuan University of Technology
2016-2025
Wuhan University of Technology
2019-2024
Inner Mongolia University
2024
China Agricultural University
2016-2023
Chinese Academy for Environmental Planning
2015-2023
Tarim University
2023
Xinjiang Production and Construction Corps
2023
Tianjin University of Science and Technology
2023
North University of China
2022
Shandong University
2020-2021
Elemental boron is electron-deficient and cannot form graphene-like structures. Instead, triangular lattices with hexagonal vacancies have been predicted to be stable. A recent experimental computational study showed that the B36 cluster has a planar C6v structure central hole, providing first evidence for viability of atom-thin sheets vacancies, dubbed borophene. Here we report double-hexagonal vacancy as new more flexible structural motif Photoelectron spectrum B35– displays simple pattern...
Chirality plays an important role in chemistry, biology, and materials science. The recent discovery of the B40–/0 borospherenes marks onset a class boron-based nanostructures. Here we report observation axially chiral borospherene B39– nanocluster on bases photoelectron spectroscopy, global minimum searches, electronic structure calculations. Extensive structural searches combination with density functional CCSD(T) calculations show that has C3 cage close-lying C2 isomer. Both cages are...
Abstract The applications of mixed ionic–electronic conductors are limited due to phase instability under a high direct current and large temperature difference. Here, it is shown that Cu 2 Se stabilized through regulating the behaviors + ions electrons in Schottky heterojunction between host matrix in‐situ‐formed BiCuSeO nanoparticles. accumulation via an ionic capacitive effect at junction modifies space‐charge distribution electric double layer, which blocks long‐range migration produces...
Boron could be the next element after carbon capable of forming 2D-materials similar to graphene. Theoretical calculations predict that most stable planar all-boron structure is so-called α-sheet. The mysterious α-sheet with peculiar distribution filled and empty hexagons rationalized in terms chemical bonding. We show hexagon holes serve as scavengers extra electrons from hexagons. This work advance rational design nanomaterials.
The recent discovery of the all-boron fullerenes or borospherenes, D(2d) B40(-/0), paves way for borospherene chemistry. Here we report a density functional theory study on viability metalloborospherenes: endohedral M@B40 (M=Ca, Sr) and exohedral M&B40 (M=Be, Mg). Extensive global structural searches indicate that Ca@B40 (1, C(2v), (1)A1) Sr@B40 (3, D(2d), possess almost perfect structures with metal atom at center, while Be&B40 (5, C(s), (1)A') Mg&B40 (7, favor geometries η(7)-M...
Abstract The newly discovered borospherenes B 40 −/0 and 39 − mark the onset of a new class boron nanostructures. Based on extensive first‐principles calculations, we introduce herein two chiral members to borospherene family: cage‐like C 1 41 + ( ) 2 42 2+ ), both which are global minima systems with degenerate enantiomers. These cations composed twelve interwoven double chains six hexagonal heptagonal faces may be viewed as cuborenes analogous cubane (C 8 H ). Chemical bonding analyses...
Flat boron has recently emerged as a fascinating concept in cluster science. Here we present computational evidence for the quasi-planar all-boron aromatic B36 (C6v, 1A1) and B36− (C2v, 2A1) clusters, established global-minimum structures on basis of Stochastic Surface Walking (SSW) searches. The energetics low-lying isomeric are evaluated using validated density-functional method at PBE0/6-311+G* level. Our line with recent report (Z. A. Piazza et al., Nat. Commun., 2014, 5, 3113). These...
Abstract The recent discovery of borospherene B 40 marks the onset a new kind boron-based nanostructures akin to C 60 buckyball, offering opportunities explore materials applications nanoboron. Here we report on feasibility Li-decorated for hydrogen storage using DFT calculations. cluster has an overall shape cube-like cage with six hexagonal and heptagonal holes eight close-packing 6 triangles. Our computational data show that Li m &B ( 1 – 3 ) complexes bound up three H 2 molecules per...
ConspectusBoronyl (BO) is a monovalent σ radical with robust B≡O triple bond. Although BO/BO– are isovalent to CN/CN– and CO, the chemistry of boronyl has remained relatively unknown until recently, whereas CO well-known inorganic ligands. Further analogy may be established for BO versus H or Au ligands, which all radicals. This Account intends provide an overview research activities over past few years that relevant development chemistry, in particular, size-selected gaseous clusters...
Photocatalysis is a promising yet challenging approach for the selective oxidation of hydrocarbons to valuable oxygenated chemicals with O2 under mild conditions. In this work, we report an atomically precise material model address challenge. The key our solution rational incorporation Fe species into polyoxotitanium cluster form heterometallic Ti4 Fe1 cocrystal. This newly designed cocrystal cluster, which well governs energy and charge transfer as evidenced by spectroscopic...
Natural photosynthesis utilizes solar energy to convert water and atmospheric CO2 into carbohydrates through all-weather light/dark reactions based on molecule-based enzymes coenzymes, inspiring extensive development of artificial photosynthesis. However, efficient photosynthetic systems free noble metals, as well rational integration functional units a single system at the molecular level, remain challenging. Here we report an system, assembly Cu6 cluster cobalt terpyridine complex, that...
Since the discovery of B40 borospherene, research interests have been directed to structural evolution even larger boron clusters. An interesting question concerns if borospherene cages persist in clusters like fullerenes. Here we report a photoelectron spectroscopy (PES) and computational study on structures bonding B41- B42-, largest characterized experimentally thus far. The PE spectra both display broad complicated features, suggesting existence multiple low-lying isomers. Global minimum...
Transition-metal-centered monocyclic boron wheel clusters (M©Bnq) represent a family of interesting borometallic compounds with double aromaticity. A variety early and late transition metal atoms have been found to form such structures high symmetries various Bn ring sizes. Here we report combined photoelectron spectroscopy quantum-chemistry theoretical study two M©Bn– from the middle series: Re©B8– Re©B9–. Global minimum structure searches revealed that ReB8– adopts pseudo-C8v while ReB9–...
To recover the low-grade waste heat (300-500 K), it is of urgent importance to develop and improve thermoelectric performance at a low-temperature region. Herein, we have realized record high ZT value 1.4 410 K average 0.6 in temperature interval from 300 400 for Sb-doped Ag2SbxTe1-x (x = 0-0.03) compounds, which show an improvement 180 120% compared pristine Ag2Te, respectively. Sb doping increases carrier concentration electrical conductivity, leading remarkable transport properties. The...
Abstract The superionic conductor Cu 2 Se is a promising thermoelectric material due to its low thermal conductivity. An abnormal but clear change in the parameters has been observed during phase transformation from ordered and non‐cubic α‐Cu disordered cubic β‐Cu Se. However, microstructural origin of implications for applications remain largely unknown. Herein, by mimicking real working conditions thermoelectrics, transition α‐ induced rising temperature carefully investigated situ...
We report a photoelectron spectroscopy and density-functional theory study of the B12Au− B13O− clusters their neutrals, which are shown to be six π electron aromatic compounds between quasi-planar all-boron B12 benzene-analogue monovalent Au or BO ligand. Electron affinities B12Au B13O measured 3.48 ± 0.04 3.90 eV, respectively. Structural searches performed for B13O−, compared with isovalent B12H− cluster. The global minima both feature an almost intact cluster ligands bonded its periphery,...
Boron could be the next element after carbon to form two-dimensional monolayer structures. Using ab initio global searches, we found all low-lying boron sheets with 1–4 hexagonal holes in each unit cell. The two most stable are composed of kinds elementary units isolated-hexagon and twin-hexagon holes, respectively, so that binary structures nature. Detailed structural analyses indicate there exist types close-lying sheets, revealing polymorphism sheet. These expected serve as precursors...
Inorganic benzene-like compounds such as boroxine and borazine are of interest in chemistry. Here we report on theoretical prediction a new member the inorganic benzene family: boronyl boroxine. This perfectly planar D3h B6O6 (1, 1A1′) cluster is identified global minimum system at density functional theory (B3LYP) molecular orbital levels, which lies least ∼20 kcal/mol lower energy than alternative structures. It can be formulated B3O3(BO)3 features boroxol B3O3 ring core with three (BO)...
Although defect engineering is the core strategy to improve thermoelectric properties, there are limited methods effectively modulate designed defects. Herein, we demonstrate that a high ZT value of 1.36 at 775 K and average 0.99 in temperature range from 300 825 realized Zn-containing PbTe by designing complex By combining first-principles calculations experiments, show Zn atoms occupy both Pb sites interstitial couple with each other. The contraction stress induced via substitutional on...