Shunwei CHEN

• Doctor of Philosophy
• Qilu University of Technology

Graphene quantum dots (GQDs) are promising materials in a variety of optical applications, such as bioimaging and photovoltaics, but such applications are hindered by the poor understanding of their optical properties, in particular under the influence of functional groups. By theoretically studying the effects of the surface functionalization of o...

Dioxins are a group of persistent organic pollutants with extreme harm to animals and human beings. There is great significance to develop fast and effective methods enriching (capturing) and detecting dioxins. In this work, molecular dynamics (MD) simulations and quantum chemistry (QM) calculations have been used to study the inclusion complexatio...

Recent experiments have suggested that exciton self-trapping plays an important role in governing the optical properties of graphene quantum dots (GQDs) and carbon dots (CDs), while the molecular structures related to this phenomenon remain unclear. This theoretical study reports exciton self-trapping induced by edge-bonded ether (C-O-C) groups in...

Particulate matter (PM) air pollution threatens the health of people and ecosystems worldwide. As the key component of PM, ammonium sulfate plays a critical role in the formation of aerosol particles; thus, there is an urgent need to know the detailed mechanisms for its formation in the atmosphere. Through a quantum chemistry study, we reveal a ser...

Graphitic carbon nitride has been widely studied as a promising candidate for water splitting, owing to its metal‐free nature, moderate band gap, and low cost. However, its photocurrent density is still very low for photoelectrochemical cell applications. In this work, a crystal face tailored graphitic carbon nitride photoelectrode has been fabrica...

Stable operation of Li metal batteries with gel polymer electrolytes in a wide temperature range is highly expected. However, insufficient dynamics of ion transport and unstable electrolyte-electrode interfaces at extreme temperatures greatly hinder their practical applications. We report a bioinspired gel polymer electrolyte that enables high-ener...

Development of luminescent segmented heterostructures featuring multiple spatial‐responsive blocks is important to achieve miniaturized photonic barcodes toward anti‐counterfeit applications. Unfortunately, dynamic manipulation of the spatial color at micro/nanoscale still remains a formidable challenge. Here, a straightforward strategy is proposed...

Although the π–π stacking has been widely applied for constructing aggregated emitters in optoelectronics fields, the role of intramolecular non‐covalent π–π interactions has not been well studied. Here, a supramolecular foldermer M‐σ‐C, with the electron donor (D) and acceptor (A) units spatially separated with a non‐covalent bond at a close dista...

The migration of surface chemical groups and static/dynamic excited-state features of as-functionalized SWCNTs were revealed.

A hybrid supercapacitor (B-NiCoP-CC-18||AC HSC) with excellent energy density (73.22 W h kg ⁻¹ ), power density (963.8 W kg ⁻¹ ), and cycling stability (a capacity retention of 90% after 5000 cycles).

Although molecular self‐assembled porous materials capable of ratiometric fluorescence probing and recycling of metal ions are both economically and environmentally attractive, very few current efforts have been devoted. Herein, we demonstrated a three‐dimensional pure organic cage, namely 4‐cage, which can serve as a fluorescent probe for simultan...

Whispering‐gallery‐mode (WGM) microcavities featuring distinguishable sharp peaks in a broadband exhibit enormous advantages in the field of miniaturized photonic barcodes. However, such kind of barcodes developed hitherto are primarily based on microcavities wherein multiple gain medias were blended into a single matrix, thus resulting in the limi...

Whispering‐gallery‐mode (WGM) microcavities featuring distinguishable sharp peaks in a broadband exhibit enormous advantages in the field of miniaturized photonic barcodes. However, such kind of barcodes developed hitherto are primarily based on microcavities wherein multiple gain medias were blended into a single matrix, thus resulting in the limi...

Liquid–liquid phase transition (LLPT) is a transition from one liquid state to another with the same composition but distinct structural change, which provides an opportunity to explore the relationships between structural transformation and thermodynamic/kinetic anomalies. Herein the abnormal endothermic LLPT in Pd43Ni20Cu27P10 glass-forming liqui...

Organic multicolor heterostructures with spatially resolved luminescent colors and identifiable patterns have exhibited considerable potential for achieving micro-/nanoscale photonic barcodes. Nevertheless, such types of barcodes reported thus far are exclusively based on a single heterostructure with limited coding elements. Here, a directional se...

Studying the excited‐state decay process is crucial for materials research because what happens to the excited states determines how effective the materials are for many applications, such as photoluminescence and photocatalysis. The high computational cost, however, limits the use of high‐accuracy theoretical approaches for analyzing research syst...

Cycloparaphenylenes ([n]CPPs) and their derivatives are known for the unique size-dependent photophysical properties, which are largely attributed to the structural planarization-associated exciton localization, attracting substantial research attention. In this work, we show that the steric hindrance between neighboring structural units plays a ke...

Molecular photothermal conversion materials are recently attracting increasing attention for phototherapy applications. Herein we investigate the excitation and de-excitation processes of a photothermal molecule (C1TI) that is among the recently developed class of small-molecule-based photothermal imines with superb photothermal conversion efficien...

The poor glass forming ability (GFA) and magnetic properties of Co-based metallic glasses limit their applications. Herein the effects of similar element substitution of Co by Fe on the GFA and magnetic properties of Co72.5-xFexSi12.5B15 (x = 0, 4.5, 20, and 36) amorphous alloys were studied by experiments and density functional theory (DFT) calcul...

In this study, four polycarbazole derivatives (PCMB-Ds) with different alkyl side chains were designed and synthesized via Wittig–Horner reaction. A novel solid-phase electrochemiluminescence (ECL) system was prepared by immobilizing PCMB-D on an indium tin oxide (ITO) electrode with polyvinylidene fluoride (PVDF) in the presence of tripropylamine...

Developing new soft magnetic amorphous alloys with a low cost and high saturation magnetization (Bs) in a simple alloy system has attracted substantial attention for industrialization and commercialization. Herein, the glass-forming ability (GFA), thermodynamic properties, soft magnetic properties, and atomic structures of Fe80+xSi5−xB15 (x = 0–4)...

Mineralizers can efficiently promote the transition of barium aluminosilicate (BaAl2Si2O8, BAS) from hexacelsian to celsian (H-M). However, the detailed mechanism regarding the phase transformation of BAS is still unclear, especially in different glass systems. Herein we systematically studied the crystallization behaviors of SiO2-Al2O3-BaF2 glass...

Single-walled carbon nanotubes (SWCNTs) have evoked great interest for various luminescent applications, but the large emission heterogeneity resulted from the structural complexity of the samples seriously restricts further developments. Herein we theoretically explore the electronic structures and optical properties of phenine nanotubes (pNTs), w...

Lanthanide-based metal–organic frameworks (Ln-MOFs) multicolor heterostructures have shown great potential for achieving anti-counterfeit applications. In their Research Article (DOI: 10.1002/anie.202109336), Zhenhua Gao, Xiangeng Meng, Yong Sheng Zhao et al. have developed a strategy to construct 2D lateral Ln-MOFs heterostructures. The domain-con...

Mehrfarbige Heterostrukturen auf der Basis von Lanthanoid-basierten metallorganischen Gerüsten (Ln-MOFs) haben großes Potenzial für fälschungssichere Anwendungen gezeigt. In ihrem Forschungsartikel (DOI: 10.1002/ange.202109336) präsentieren Zhenhua Gao, Xiangeng Meng, Yong Sheng Zhao et al. eine Strategie, um laterale 2D-Ln-MOFs zu konstruieren. Mi...

Photorelaxation of adenine in water was reported to be ultrafast (within 180 fs) primarily due to radiationless relaxation. However, in the last two decades, several experimental and theoretical investigations on photoexcitation of adenine have revealed diverse types of decay mechanisms. Using time-dependent density functional excited-state nonadia...

Aiming for solving the emergence of drug-resistant bacteria worldwide, the construction of novel supramolecular self-assembly systems with antibacterial functions is attracting growing research attention. Herein, using dynamically reversible Schiff-base imine bonds as the assembly strategy, a three-dimensional pure organic cage, namely 4-cage, was...

Hierarchical polymer architectures have attracted considerable attention owing to their crucial roles in catalysis, drug delivery, biology, electronics and energy storage fields. Unfortunately, the current synthesis of polymer particles with hierarchical structures mainly relies on templates, hydrothermal devices, surfactants, and catalysts approac...

Metal‐organic frameworks (MOFs) have recently emerged as appealing platforms to construct microlasers owing to their compelling characters combining the excellent stability of inorganic materials and processable characters of organic materials. However, MOF microstructures developed thus far are generally composed of multiple edge boundaries due to...

Amorphous spherically‐shaped metal‐organic framework (MOF) microcavities have been constructed by amorphizing MOFs with a topological distortion network through introducing flexible building blocks, which possess a Q factor as high as ≈10⁴ and can provide sufficient feedback for high‐quality single‐mode lasing oscillations. The results will pave an...

At present, most common catalysts are faced with the problem of high cost and only visible light response. Graphitic carbon nitride (g-C3N4) consists of elements C and N that are sufficiently abundant in the world and has visible light responses, but the electron-hole recombination rate of this photocatalyst is high. In this work, we directly prepa...

Graphitic carbon nitride (CN) materials have drawn remarkable research attention due to their extraordinary optical properties, which are especially promising for metal-free photocatalysis and photoluminescence. Herein we theoretically study the light absorption, electronic, and excitonic characteristics of covalently hybrid structures of CN quantu...

Chemical groups are known to tune the luminescent efficiencies of graphene‐related nanomaterials, but some species, including the epoxide group (−COC−), are suspected to act as emission‐quenching sites. Herein, by performing nonadiabatic excited‐state dynamics simulations, we reveal a fast (within 300 fs) nonradiative excited‐state decay of a graph...

Separators in lithium ion batteries (LIBs) play critical roles in offering ion-conducting routes and preventing the occurrence of internal short circuit. Here, a novel strategy to improve the thermal and cyclic stabilities of polypropylene (PP) separator is demonstrated. The PP separator surface is fully covered by a thin layer of zeolitic imidazol...

Heptazine assembled polymeric carbon nitride (CN) materials have fascinated the research community as a photocatalyst for hydrogen evolution while less attention has been devoted to the mechanistic features of the host materials. Using excited-state non-adiabatic dynamics simulations, the molecular-level picture of the decomposition of heptazine hy...

Enhancing the photoconversion efficiency of graphene-based nanomaterials, especially graphene quantum dots (GQDs) and graphene nanoribbons (GNRs), has been a long pursued interest in diverse optical applications. Though chemical modification has shown its effectiveness to enhance the photoluminescence efficiencies of these materials, an accurate, c...

The hydrogenated black TiO2 is receiving ever-increasing atten-tion, primarily due to the ability of capturing low energy photons in the solar spectrum and the highly efficient redox reactivity for solar-driven water splitting. However, an in-depth understanding of the physical insight into the redox reactivity is still missing. In this work, we co...

Recently, n→π* weak interaction has been found to be ubiquitous and significant in proteins, functional materials, medicines, and biological processes. To reveal the mechanism underlying the n→π* interaction, we performed density functional theory calculations for a system involving n→π* weak interaction, namely single-walled carbon nanotubes (SWNT...

Graphitic carbon nitride (g-C3N4), an environment-friendly metal-free photocatalysts represent a promising alternative to conventional metal-based semiconductors. Although sp²-structured carbon-dot modified g-C3N4 has shown its effectiveness to enhance the photocatalytic efficiencies, a precise, comprehensive and molecular level understanding of th...

The exciton formation dynamics of several model silicon nanosheets (SiNSs) are investigated using a time-dependent density functional tight binding method. The first excited (S1) state self-trapped exciton formation in the Si NSs is obtained by observing the frontier orbital localization relating to the characteristic size of the electronic excitat...

Graphene quantum dots (GQDs) and carbon nitride quantum dots (CNQDs), the latest addition to the carbon material family, are promising materials for numerous novel applications in optical sensing, photocatalysis, biosensing, and photovoltaics. However, understanding the photocatalytic capability of CNQDs compared to GQDs requires investigations of...

The exploration of inexpensive, facile, and large-scale methods to prepare carbon scaffolds for high sulfur loadings is crucial for the advancement of Li–S batteries (LSBs). Herein, the authors report a new nitrogen and oxygen in situ dual-doped nonporous carbonaceous material (NONPCM) that is composed of a myriad of graphene-analogous particles. I...

A series of 1,4-thiazepin-5(4H)-one derivatives were synthesized via a transition metal-free one-pot Smiles rearrangement process at room temperature. Regioselective seven-membered heterocycles were constructed in good to excellent yields. To get an in-depth understanding of the S-N type SR mechanism, theoretical study was also performed by quantum...

In the title compound, C(38)H(42)N(4)O(4)·C(2)H(6)O, prepared via a spiro-lactam ring-formation reaction in a rhodamine dye, the xanthene ring system is approximately planar (r.m.s. deviation = 0.0014Å) and subtends dihedral angles of 88.10 (3) and 86.92 (4)° with the spiro-lactam (r.m.s. deviations = 0.0012 Å) and benzene rings, respectively. The...