Zheng Wang

Shenzhen University · Institute for Advanced Study

The biggest obstacle to the commercialization of protonic ceramic fuel cells (PCFCs) is the lack of high-performance, low-cost cathode materials. Currently, the most promising cathode materials are cobalt-based perovskites; however, the unstable phases, poor thermomechanical compatibility with other PCFC components, high cost and unsatisfactory per...

Density functional theory calculations have been performed to investigate how different nucleophiles and directing groups affect the preference of C–H versus C–O bond functionalization in the ruthenium-catalyzed coupling reactions of aryl ethers with organoboronates. Our results indicate that the preference depends on the relative stability of the...

DFT calculations were performed to investigate the reactions of boroles with alkynes, in which boranorbornadiene, borepin and/or boracyclohexadiene can be formed depending on the substituents on borole and alkyne. Our computational results indicated that formation of boranorbornadiene and borepin is generally kinetically favoured and that the produ...

Single-atom catalysts (SACs), combining the merits of homogeneous and heterogeneous catalysts, have attracted significant interest. Rational design and synthesis of SACs requires a clear understanding of the real active sites in different pH solutions. Here, by recognizing the distinct physicochemical properties of H⁺ and OH⁻ in the oxygen reductio...

Boroles undergo dimerization reactions to give Diels-Alder (DA) dimers, bridged-bicyclic (BB) dimers or spiro dimers (SD) depending on the substituents on the borole. We performed DFT calculations to investigate how different substituents at the carbon atoms of the butadiene backbone as well as at the boron atom influence the dimerization reaction...

Perovskites have shown tremendous promise as functional materials for several energy conversion and storage technologies, including rechargeable batteries, (electro)catalysts, fuel cells, and solar cells. Due to their excellent operational stability and performance, high-entropy perovskites (HEPs) have emerged as a new type of perovskite framework....

BaFeO 3 -based perovskites are promising cathode materials for intermediate-temperature solid oxide fuel cells and protonic ceramic fuel cells due to their high electrocatalytic activity. However, during operation Ba has been observed...

Spirocycles play an important role in drug discovery and development. The direct, catalytic, and enantioselective synthesis of spirocycles from readily available starting materials and in an atom economic manner remains a highly sought-after task in organic synthesis. Herein, an enantioselective Pd-hydride-catalyzed cycloaddition method for the syn...

Single-atom catalysts have been widely investigated for several electrocatalytic reactions except electrochemical alcohol oxidation. Herein, we synthesize atomically dispersed platinum on ruthenium oxide (Pt 1 /RuO 2 ) using a simple impregnation-adsorption method. We find that Pt 1 /RuO 2 has good electrocatalytic activity towards methanol oxidati...

Tailoring interfaces in heterostructured electrocatalysts is an optimal strategy for improving the electrocatalytic performance, yet determining which active center to adjust is still extremely challenging. Herein, we report a facile approach to construct a novel heterostructured electrocatalyst of MnSxO2-x/MnCo2S4. The density and structure of the...

Cathode interface modulation can improve the charge carrier management and inhibit the unwanted ion/molecular diffusion at the electrode/electron transport layer (ETL) interface, thus play a key role in the long-term operation of high-performance perovskite photovoltaics, but few studies have been focused on understanding the relationship among the...

Coupled metal-nitrogen-carbon (M-Nx-C) materials show great promise as platinum-group-metal (PGM) free catalysts for the oxygen reduction reaction (ORR). Herein, we report a facile strategy to construct atomically dispersed Co-Fe dual sites enriched on the surface of nitrogen doped microporous carbon (NC) as an efficient electrocatalyst for ORR. Sy...

BaFeO3−δ-derived perovskites are promising cathodes for intermediate temperature solid oxide fuel cells. The activity of these perovskites depends on the number of oxygen vacancies in their lattice, which can be tuned by cationic substitution. Our first-principle calculations show that Ag is a promising substitute for the Fe site, resulting in a re...

Efficient noble‐metal free electrocatalyst for oxygen evolution reaction (OER) is critical for large‐scale hydrogen production via water splitting. Inspired by Nature’s oxygen evolution cluster in photosystem II and the highly efficient artificial OER catalyst of NiFe layered double hydroxide (LDH), we designed an electrostatic 2D‐2D assembly route...

A 2D‐2D hybrid catalyst with advanced activity and long‐term stability toward water oxidation under industrial alkali hydrogen production conditions is reported, which solves the instability problem of LDH and the low activity of Birnessite together. The modulated electronic structure of all transition metal ions with perfect linear correlation to...

The oxygen evolution reaction (OER) is the bottleneck of many sustainable energy conversion systems, including water splitting technologies. The kinetics of the OER is generally sluggish unless precious metal-based catalysts are used. Perovskite oxides have shown promise as alternatives to these expensive materials. However, for several perovskites...

Precise spin manipulation of single molecules is crucial for future molecular spintronics. However, it has been a formidable challenge due to the complexities of the strong molecule-substrate coupling as well as the response of the molecule to external stimulus. Here we demonstrate by density functional theory calculations that precise spin manipul...

With the rapid development of wearable devices, there is an increasing demand for ultra-safe flexible lithium-ion batteries (LIBs) capable of delivering high energy density. Because it can provide the highest possible capacity of 3860 mAh g⁻¹, lithium metal has drawn tremendous research attention. However, Li is a highly reactive metal that grows d...

Ceria‐based OER catalysts have received keen interest in recent years owing to their potential high cost performance. However, despite a flurry of research activities, the mechanism on how ceria activates those hybrid catalysts is still puzzling. Herein, by controllably modifying the oxidation state of Ce in ceria, we elaborately revealed that crea...

The development of low‐cost, high‐performance, and stable electrocatalysts for the sluggish oxygen evolution reaction (OER) in water splitting is essential for renewable and clean energy technologies. Herein, the interconnected nanoarrays consisting of Co–Ni bimetallic metaphosphate nanoparticles embedded in a carbon matrix (Co2−xNixP4O12‐C) are fa...

Metal-oxide catalysts have great potential in efficient CO2 electroreduction (CO2ER). Unfortunately, many catalysts exhibit limited selectivity for carbon products at the high current density. Here, density functional theory is applied to analyzethe active sites on SnO2 matrix surface. The theoretical analysis indicates that the elimination of oxyg...

Novel 10π-electron cyclic amidines with excellent fluorescence properties were synthesized by a general and efficient 6π-electrocyclic ring closure of ketenimine and imine starting from N-sulfonyl triazoles and arylamines. The photophysical properties of cyclic amidine fluorophores have been studied in detail and have shown good properties of a lar...

Humidity is known to be inimical to the halide perovskites and thus typically avoided during fabrication. The poor fundamental understanding of chemical interactions between water and the precursors hampers the further development of perovskite fabrication in ambient atmosphere. Here, we disclose a key finding that the ambient water could promote t...

Although Mn-based oxygen evolution clusters in photosystem II show efficient activity in water oxidation, the catalytic performance of artificial Mn-based electrocatalysts is far from satisfactory, which is probably due to the undesirable atomic structure and electronic arrangement of their Mn ions. Aiming to systematically study the performance of...

Chlorhexidine (CHX) is a widely used antiseptic in various infection control practices. In this work, we have developed biodegradable mesoporous organosilica nanoparticles (MONs) through a one-pot synthesis by employing CHX as a bifunctional agent that not any acts as a cationic template to form the structure of mesopores but also serves as a broad...

The first asymmetric synthesis of tetrasubstituted α‐amino allenoates by chiral phosphoric acid catalyzed dearomative γ‐addition reaction of 2,3‐disubstituted indoles to β,γ‐alkynyl‐α‐imino esters is reported. This methodology allows access to a series of highly functionalized tetrasubstituted allenes featuring adjacent quaternary stereocenter in h...

The BiVO 4 photoelectrochemical (PEC) electrode in tandem with a photovoltaic (PV) cell has shown great potential to become a compact and cost‐efficient device for solar hydrogen generation. However, the PEC part is still facing problems such as the poor charge transport efficiency due to the drag of oxygen vacancy bound polarons. In the present wo...

The BiVO 4 photoelectrochemical (PEC) electrode in tandem with a photovoltaic (PV) cell has shown great potential to become a compact and cost‐efficient device for solar hydrogen generation. However, the PEC part is still facing problems such as the poor charge transport efficiency due to the drag of oxygen vacancy bound polarons. In the present wo...

The first asymmetric synthesis of tetrasubstituted α‐amino allenoates by chiral phosphoric acid catalyzed dearomative γ‐addition reaction of 2,3‐disubstituted indoles to β,γ‐alkynyl‐α‐imino esters is reported. This methodology allows access to a series of highly functionalized tetrasubstituted allenes featuring adjacent quaternary stereocenter in h...

Transition metal phosphides (TMPs), albeit promising as hydrogen evolution reaction (HER) catalysts, suffer from the sluggish water dissociation step in alkaline solution. Metal oxides(hydroxides) have been employed to address this problem by providing additional driving force, but the active interface between metal oxides(hydroxides) and phosphide...

Creating atomic defects in nanomaterials is an effective approach to promoting the catalytic performance of a catalyst, but the defected catalysts are often prone to mechanical collapse if not properly synthesized. The uncontrollably formed defects also make it difficult to systematically investigate their effects on the catalytic performance. Here...

The interface between the perovskite layer and carbon electrode is important for printable carbon‐based perovskite solar cells (PSCs) to improve the power conversion efficiency (PCE) and device stability. A series of acetate salts are employed to in‐situ post‐modify the interface between the perovskite layer and carbon electrode for printable carbo...

The switchable skeletal rearrangement for the construction of amino indanones and tetrahydroisoquinolones frameworks had been developed. In the presence of a chiral phosphoric acid catalyst, the reaction gave the amino indanones in high yields and good to excellent ee (85-98%), while the methoxyl substituent at the 5-position of dihydroisobenzofura...

Adenine detection is important in biomedicine. Here, we report acriflavine-based carbon dots prepared via a one-step synthesis that can detect adenine in aqueous solution via fluorescence. Titration experiments show that the fluorescence intensity of carbon dots increases by up to 35% as the concentration of adenine increases. High-resolution trans...

Thiocyanate anion (SCN⁻) can coordinate to solid surfaces in various coordination modes, endowing the solid surfaces with different structures, electronic and catalytic properties, but the rules that dictate the coordination preference are poorly understood due to the multiple coordination sites of both SCN⁻ and the solid surfaces as well as the SC...

Transition-metal-based layered double hydroxides (TM LDHs) have emerged as highly efficient water oxidation catalysts. They are promising and have the potential to replace the rare and expensive precious metal-based ones such as RuO2 and IrO2, which have been well established. In this perspective, we will summarize the current development of TM LDH...

We report an exploratory study on the crystal formation behavior of CsPbI2Br perovskite films by adding excess cesium iodide (CsI). Surprisingly, facile co-crystallization of CsI and CsPbI2Br in the form of spinodal decomposition is observed. Significantly, the two phases spontaneously form morphing into a remarkably uniform bi-continuous nano scal...

Boroles can react with CO to give Lewis acid-base adduct 1AD, tricyclic boracycle 1TB or ketene derivative 1KD depending on the substituents on the borole. DFT calculations at the M06-2X level of theory were performed to study systematically the influence of borole substituents on these reactions. It was found that the Lewis acid-base adduct 1AD is...

Benzene units are inserted into the backbone of a quaterthiophene-based polymer named PffBT4T, and the resulting polymer, PffBT4T-B, exhibits remarkably tight alkyl chain interdigitation, which can expel the ITIC-Th molecules from the polymer domains thus forming more pure and crystalline ITIC-Th domains. As a result, PffBT4T-B-based non-fullerene...

A versatile π-extension reaction was developed based on the three-component cross-coupling of aryl halides, 2-haloarylcarboxylic acids, and norbornadiene. The transformation is driven by the direction and subsequent decarboxylation of the carboxyl group, while norbornadiene serves as an ortho-C-H activator and ethylene synthon via a retro-Diels-Ald...

A versatile π-extension reaction was developed based on the three-component cross-coupling of aryl halides, 2-haloarylcarboxylic acids, and norbornadiene. The transformation is driven by the direction and subsequent decarboxylation of the carboxyl group, while norbornadiene serves as an ortho-C−H activator and ethylene synthon via a retro-Diels–Ald...

To achieve efficient non-fullerene organic solar cells, it is important to reduce the voltage loss from the optical bandgap to the open-circuit voltage of the cell. Here we report a highly efficient non-fullerene organic solar cell with a high open-circuit voltage of 1.08 V and a small voltage loss of 0.55 V. The high performance was enabled by a n...

The (B-Cl)-chloroboroles 2-chloro-1,3-di(4-R-phenyl)-2,4,5,6-tetra-hydrocyclopenta[c]borole (R = H, Br) undergo a novel dimerisation process in CH2Cl2 solution. The resulting unsymmetric dimers are highly fluxional in solution via reversible enantiomerisation through an intermediate with mirror symmetry. DFT calculations suggest an unusual dimerisa...

Zr(NR2)2[MeC(N i Pr)2]2 (R=Me, 1; Et, 2) have been prepared through aminolysis and their reactions with O2 and water have been studied. Two major products from the reactions are the oxo dimer {(μ-O)Zr[MeC(N i Pr)2]2}2 (3) and its insoluble polymer {(μ-O)Zr[MeC(N i Pr)2]2} n (4). Over time the dimer 3 polymerizes to 4. Zr peroxo trimer {(μ-η2:η2-O2)...

A new organocatalytic transfer hydrogenation strategy for the efficient asymmetric synthesis of 1,1-diarylethanes is given.

A new organocatalytic transfer hydrogenation strategy for asymmetric synthesis of 1,1-diarylethanes is described. Under mild conditions, a range of 1,1-diarylethanes substituted with an ortho-hydroxyphenyl or an indole unit could be obtained with excellent efficiency and enantioselectivity. We also extended the protocol to an unprecedented asymmetr...