Rongxing He

Southwest University in Chongqing | SWU · School of Chemistry and Chemical Engineering

It is a promising pathway to use anions to regulate electronic structures, reasonably design and construct highly efficient catalysts for water splitting. Herein, a N-regulated Co cluster catalyst confined in carbon nanotubes, N-Co NCNTs, was constructed successfully. Nitrogen anions played a crucial role in optimizing the electronic structures of...

Designing and synthesizing cuprous halide phosphors unifying efficient low-energy emission and a broad excitation band is still a great challenge. Herein, by rational component design, three novel Cu(i)-based metal halides, DPCu4X6 [DP = (C6H10N2)4(H2PO2)6; X = Cl, Br, I], were synthesized by reacting p-phenylenediamine with cuprous halide (CuX), a...

Electrochemical water splitting remains a long way from large-scale practical application due to the fact that the catalytic efficiency cannot satisfy the requirement, and thus reasonable design catalyst is particularly essential. Herein, a heteroatom-doped heterogeneous interfacial catalyst (Fe-CoN/CoS2) has been successfully synthesized by nitrid...

Developing bifunctional electrocatalysts with high performance that are easily available, low-cost, and long-term stable is challenging. Interface engineering and vacancy engineering are two effective methods for constructing excellent catalysts. Based on the integration of these two strategies, a heterostructured catalyst with abundant oxygen vaca...

Hole transporting materials (HTMs) are imperative for promoting the development of perovskite solar cells (PSCs). Herein, three isomers of RQ4, RQ5, and RQ6 are constructed by methylthio (‐SMe) group in the para, meta, and adjacent sites of terminal benzene on the side‐chain of carbazole‐arylamine derivatives based HTMs, and investigated by means o...

The zero-dimensional (0D) (H5O2)(C4H14N2S2)2BiCl8: Sb3+ single crystal is obtained by the cooling crystallization method. Surprisingly, this compound shows reversible photoluminescence (PL) upon H5O2+Cl– removal and insertion. To be specific, the release of H5O2+Cl– resulted in red-orange emission with a very low photoluminescence quantum yield (PL...

The mechanisms of Cu(II)/DBU-catalyzed carboxylation of homopropargylic amines with CO2 construct 6-methylene-1,3-oxazin-2-ones are studied using the density functional theory. The calculations suggest that Cu(II) catalysts exhibit the positive effect on...

Herein, vanadium-doped cobalt carbonate hydroxide, V-CoCH, for efficient water splitting were synthesized. V species were partially dissoluted easily in the early stage of OER, inducing the catalyst surface self-etching, which was helpful to the catalyst surface reconstruction and resulted in more plentiful active sites and oxygen vacancies. Synerg...

All-inorganic cesium lead halide perovskite nanocrystals (NCs) have emerged as promising optoelectronic nanomaterials due to their color-tunable and high photoluminescence quantum yield (PLQY). However, poor stability of perovskite NCs in...

Understanding the synergistic mechanism of multi-component alloys is crucial and challenging for overall water splitting. Herein, Ru-NiCo0.5-600℃ and Ru-Ni0.75Co with excellent electrocatalytic activity are designed and synthesized. The Ru-NiCo0.5-600℃ alloy exhibits remarkable HER activity with an overpotential of 42, 77 and 93 mV at 10 mA cm⁻² in...

Electrochemical nitrate reduction is regarded as a sustainable alternative approach for the synthesis of ammonia. It is important to design and develop advanced electrocatalysts to improve the nitrate reduction to ammonia (NRA) activity. Herein, an efficient boron-doped copper nanowire electrocatalyst, B-Cu NWs/CF, for the NRA was successfully synt...

0D hybrid organic–inorganic metal halides have attracted significant interest due to their unique optoelectronic properties, but attainment of efficient and stable white light emission (WLE) in such compounds remains a challenge. Here, efficient WLE via a molecular design that couples intracompound charge transfer and cluster‐centered excited state...

Electrochemical C-N coupling of carbon dioxide and oxynitride under ambient environment is an emerging approach which promisingly enables sustainable production of valuable industrial chemicals, such as amines and their derivatives. However, the understanding of the C-N coupling is still in its infancy. Herein, we reported highly efficient electroc...

Developing bifunctional electrocatalysts with high activity and long-term stability over the whole pH range is still a great challenge. Herein, the unsupported RuIr alloys are reported as robust electrocatalysts for pH-universal overall water splitting. The as-synthesized Ru0.5Ir0.5 alloy exhibits unexpected low overpotentials of 4, 28, 16 mV for h...

Developing easy-to-make and excellent bifunctional electrocatalysts for water splitting over a wide pH range is a challenging yet appealing topic. Herein, based on integration of vacancy engineering and electronic modulation, a high-performance vs-Ru-Ni9S8 electrocatalyst for water splitting was constructed via a cost-effective one-step hydrotherma...

Two novel aggregation-induced delayed fluorescence materials (AIDF) FCP-BP-PXZ [9- (4-Fluorophenyl) -9H-carbazole-3-yl] [4- (10H-phenoxazine-10-yl) phenyl] methane and FCP-BP-PTZ [9- (4-Fluorophenyl) -9H-carbazole-3-yl] [4- (10H-penzothiazin-10-yl) phenyl] methane were synthesized. Experiments and molecular dynamics (MD) simulations revealed that F...

Crystallized Ruthenium (Ru) metal with high hydrogen production activity is extremely unstable. Herein, we report an efficient and durable hydrogen evolution reaction (HER) electrocatalyst Ru‐MC (mesoporous carbon) synthesized by a special method, in which Ru3+ is added after the formation of spherical MC, leading to only a small amount of Ru being...

Herein, we constructed 3D self-supported Cr-doped CoP nanoarrays (Cr-CoP/CP) to promote water electrolysis. Due to the electronic modulation effect, Cr-CoP/CP exhibits preeminent activity toward pH-universal hydrogen evolution reaction (HER), with low overpotentials of 47, 131 and 67 mV at 10 mA·cm⁻² in acidic, neutral, and alkaline medium, respect...

Developing efficient and inexpensive OER electrocatalysts is a challenge for overall water splitting. Herein, the heterostructured FeCo [email protected]/NF nanowire arrays with high performance were rationally designed and prepared using an interface engineering strategy. Benefitting from the special heterostructure between FeCo LDH and NiCoP, the...

Although organic-inorganic hybrid MAPbBr3 (CH3NH3⁺ = MA) perovskite nanocrystals (NCs) have outstanding optical properties, their toxicity and the low thermal stability seriously hinder the further application. Herein, the low-toxic MAPb1-xMnxBr3 NCs were synthesized by the modified ligand-assisted re-precipitation (LARP) approach at room temperatu...

Herein, a transition metal dissolution‐oxygen vacancy strategy, based on dissolution of highly oxidized transition metal species in alkaline electrolyte, was suggested to construct high‐performance amorphous Co(OH) 2 /WO x (a‐CoW) catalyst for OER. The surface reconstruction of a‐CoW and its evolution were described by regulating oxygen vacancies....

Herein, ultra-stable quasi-two-dimensional perovskite quantum dots (quasi-2D PQDs) are synthesized by introducing the butylamine cation (BA⁺) into the methylamine lead bromide perovskite (MAPbBr3). By reducing the dimensionality of the perovskite structure, the quasi-2D perovskite (BA)2(MA)x−1PbxBr3x+1presents higher luminescence efficiency and bet...

Tin(IV)‐based metal halides are promising optoelectronic materials due to their robust structure and eco‐friendly nature, but these materials exhibit poor photoluminescence (PL) properties and the underlying mechanisms are still elusive. Here, a novel air‐stable hybrid Sn4+‐halide material (C8H22N2Cl)2SnCl6 that is resistant to moisture (>70% relat...

All-inorganic bismuth-halide perovskites are promising alternatives for lead halide perovskites due to their admirable chemical stability and optoelectronic properties; however, these materials deliver inferior photoluminescence (PL) properties, severely hindering their prospects in lighting applications. Here, a novel air-stable but non-emissive p...

Preparing low-cost and metal-free catalysts with outstanding catalytic activity and high stability to replace noble metal catalysts is the current development trend. Herein, a facile and low-cost two-step carbonization is proposed for the preparation of N, S-codoped oxygen reduction reaction (ORR) electrocatalysts, PP350KOH800-S, from the biomass w...

Due to the huge potential of organic light-emitting diodes (OLEDs) in optical display devices, the exciton utilization of devices should be elucidated comprehensively to achieve a high external quantum efficiency (EQE). In this study, theoretical calculations of intramolecular excited state decay and intermolecular excitation energy transfer (EET)...

Reducing the overpotential and increasing the reaction rate, which are respectively determined by the thermodynamics and kinetics of electrocatalysis, are the keys to obtaining high-performance bifunctional electrocatalysts for the OER/ORR. Herein, six late-transition metals (Ru, Rh, Pd, Os, Ir, and Pt) anchored on γ-GY and graphitic N doped γ-GY s...

Although lead halide perovskite nanocrystals (PNCs) materials exhibit excellent optoelectronic properties, their instability and toxicity seriously limit their wide-spread application. Herein, we described a new type of highly-luminescent Sb³⁺-doped dual-phase CsPb2Br5/CsPbBr3 PNCs material, synthesized by a modified ligand-assisted re-precipitatio...

With the development of blue-emitting all-inorganic Pb-based perovskite nanocrystals (NCs), the perovskite family (e.g., CsPbCl3-xBrx NCs) has drawn researchers’ attention. Although the hot injection method has been widely used to fabricate blue-emitting perovskite NCs, this synthesis method generally needs an inert gas atmosphere, high temperature...

Due to strong interaction with perovskite, azzaacee-based derivative TDTP is promising electron-transporting material (ETM) in the inverted perovskite solar cell. However, the low electron mobility of TDTP seriously limits the photoelectric conversion efficiency (PCE) of the device. Herein, three TDTP-type material molecules, FT, ClT and BrT, are d...

Morphology engineering is an effective means to improve the performance of electrocatalysts. Herein, the controlled synthesis of hierarchical hollow cobalt layered-double-hydroxide (CoLDH) nanocages was realized via etching the metal − organic frameworks (MOFs) for oxygen evolution reaction (OER). The etching process of MOFs into hollow CoLDH nanoc...

The molecular orientation of thermally activated delayed fluorescence (TADF) emitters in vapor-deposited organic semiconductor films significantly affects the light out-coupling efficiency and the photoelectric performance of organic light-emitting diodes. Herein, the vacuum deposition of indolocarbazole-isomer derivatives, as highly emissive emitt...

Multiple morphologies of colloidal perovskite nanocrystals (NCs) diversify their optical and electronic properties. Among them, the linear absorption cross-section (σ) is a primary parameter to determine their intrinsic photophysical features, and consequently, application potential. Herein, three morphologies of all-inorganic hybrid colloidal pero...

The mechanisms of [4+4] domino cycloaddition of ynones with benzylidenepyrazolones to access highly substituted eight-membered cyclic ethers are studied to explore the effects of bases (t-BuOK vs. DBU vs. Et3N) based on DFT calculations. Our theoretical calculations indicate that the bases can promote the present catalytic reaction as the H⁺-shuttl...

Based on 4Cl-TAP, an organic small molecule transport material with high mobility, four derivatives containing thiophene or furan side chain were designed. The effect of π conjugated group of side chain on the electron transport properties was investigated by the density functional theory. The results show that the introduction of thiophene and fur...

It is difficult to diagnose qualitatively the radicals and ions produced by high temperature combustion of hydrocarbon fuel. An effective way is to simulate their fine electronic spectra. In this work, a method of spectral calculation considering temperature effect is proposed to simulate the vibrationally resolved electronic spectra of the typical...

The novel NH4+-doped MA1-x(NH4)xPbBr3 perovskite quantum dots were synthesized at room temperature. The introduction of NH4+ results in larger lattice formation energy and better crystallinity for MA1-x(NH4)xPbBr3, which greatly reduces...

Scaling relations in oxygen reduction reaction (ORR) impose an intrinsic limitation on the maximum performance of catalyst. To gain high ORR activity, great efforts have been made to breaking these scaling relations. We show that, on PdxCu4-x sub-nanoclusters supported by defective two-dimensional boron nitride materials (PdxCu4-x/BN), scaling rela...

Up to now, the most efficient perovskite solar cells (PSCs) typically utilize Spiro-OMeTAD as hole transporting materials (HTMs). The unique “spiro” structure offers appropriate energy levels for hole transfer and high thermal stability with suppressed aggregation. However, the pristine Spiro-OMeTAD requires additional oxidizing dopants to work eff...

Because of high temperature, the experimental diagnosis for the combustion intermediates of hydrocarbon fuel is still a great challenge. In this letter, we propose a method to detect qualitatively the combustion intermediates by introducing temperature into the expression of vibrationally resolved electronic spectrum, which is based on the relation...

The mechanisms of Cu(I)-catalyzed N-carboxamidation of indoles with isocyanates are studied in detail to explore the effects of DMSO vs. THF vs. Acetone based on the theoretical calculations. The calculated results are shown as follows: a) the Cu(I) catalyst can activate the N1-C1 double bond of im1 to promote the intermolecular addition. b) the so...

The construction of state‐of‐the‐art charge transporting materials (CTMs) is challenging in modulating molecular configurations for simultaneously achieving high thermal stability and appreciable solution processability. Herein, N,N′‐bis(1‐indanyl)naphthalene‐1,4,5,8‐tetracarboxylic diimide (NDI‐ID) is served as a theoretical model to investigate t...

Multiple facile synthetic strategies for all inorganic perovskite CsPbBr3 nanocrystals (NCs) have been established and developed, profiting from their excellent performance and great potential applied in the field of photonic and optoelectronic. Here, CsPbBr3 NCs were synthesized by both hot injection method (method 1) and conversion method (method...

A computational study with the M06/B3LYP density functional is carried out to explore the effects of additives C5H5NO vs. PhNO on the gold‐catalyzed dehydrogenative heterocyclization of 2‐(1‐alkynyl)‐2‐alken‐1‐ones to form 2,3‐furan‐fused carbocycles. The following three conclusions are obtained based on our theoretical calculations. (a) The Au(I)...

A computational study with the M06-2x/B3LYP density functional is carried out to explore the effects of NH4OAc on the Cu(I)-catalyzed heterocyclization of α-acyl-α-alkynyl ketene dithioacetals to form 3-cyanofurans. The calculations suggest the following. (a) The use of CuBr as the catalyst decreases significantly the free energy barriers of intram...

All-inorganic cesium lead halide perovskite nanocrystals (NCs) are promising photoelectric materials for their high photoluminescence quantum yield (PLQY), narrow emission width and tunable optical band gap. Traditionally, the hot injection (HI) method has been utilized to prepare perovskite NCs. However, the HI method requires high temperature, pr...

The traditional hot injection (HI) process needs high temperature, inert gas protection, and localized injection operation, which severely hinder their large-scale industrialization. Moreover, the CsPb1-xSnxBr3 HI-QDs exhibit poor stability. Herein, we report the room-temperature (RT) synthesis of CsPb1-xSnxBr3 perovskite QDs by modified ligand-ass...

There remains a significant challenge to analyze the complex combustion reaction intermediates of hydrocarbon fuels at high temperatures. Herein, a model that simulates the fine electronic spectra of several typical combustion hydrocarbon intermediates, such as C2*, CN*, OH*, and CH* radicals, is presented. The model incorporates temperature effect...

It is of great significance to fully explore the relationship between π-bridge size and intermolecular packing for improving the hole mobility of hole transport materials in perovskite solar cells. We performed the density functional theory (DFT) computations of a series of Z26 derivatives (Z26-2, Z26-3, and Z26-4) and investigated the effect of th...

For the great progress in panel display devices, it is necessary to have a thorough understanding of white organic light-emitting diodes (WOLEDs). In this work, we confirmed a reasonable mechanism of the white light emission with dual emission peaks in the studied compound; the mechanism is that the white emission could be formed with the 0–0 peak...

A computational study with the B3LYP density functional is carried out to explore the effects of DBU on the Ag-catalyzed synthesis of CF3-substituted heterocycles via [3+2]-cycloaddition with good diastereoselectivity. The calculations suggest the additive DBU is critical in the reactions because it can help proton-shift via the two-step proton-tra...

In order to improve the textures of human visual perception and broaden the range of certain optical applications, many phosphorescent complexes exhibiting narrow emission spectra were prepared through a reasonable molecular design. For example, by adding a particular group such as tert-butyl (tbu) to the suitable position of PtON1and PtON7, the pe...

A computational study with the B3LYP density functional is carried out to explore the effects of additives (HOTf vs. HOTs) on the Cu(OTf)2-catalyzed synthesis of 4-quinolones. The optimal reaction path includes the intermolecular nucleophilic addition (Step I), the H+-transfer process (Step II), the intramolecular nucleophilic cyclization (Step III...

Perovskite solar cells (PSCs) have achieved impressively dynamic improvement on power conversion efficiency (PCE), becoming the hottest topic in photovoltaics. One of the hot topics is to develop inexpensive and efficient hole transporting materials (HTMs). In the present work, we systematically investigated the impact of different atoms in the het...

Because of the good thermal stability and superior carrier transport characteristics of formamidinium lead trihalide perovskite HC(NH2)2PbX3 (FAPbX3), it has been considered to be a better optoelectronic material than conventional CH3NH3PbX3 (MAPbX3). Herein, we fabricated a FAPbBr3 microcrystal-based photodetector that exhibited a good responsivit...

A computational study with the B3LYP density functional is carried out to explore the effects of counterion and solvent on the Au(I)-catalyzed cyclization reaction of indole-allenoate to form dihydrocyclopenta[b]indole derivatives. The optimal reaction path includes a intramolecular cyclization and a proton transfer. In the first process, the count...

We present a theoretical investigation of thiophene substituent effects on the electrochemical properties of dipolar chromophores (TCNE, TCNE22 and TCNE24) as hole-transporting materials (HTMs) in perovskite solar cells (PSCs). Herein, the material properties in crystalline phases are explored by using the first-principle calculations combined with...

There are a few reports that the optoelectronic properties of the methoxyaniline-based hole transporting materials are intimately correlated with the positions of –OMe substituents. For digging this phenomenon deeply, we theoretically design five new hole transport materials based on FDT, just a promising one, through altering the positions of –OMe...

Carboranes are showing promise in phosphorescent materials because of their excellent properties. Now, very few investigations have been focused on o-Carborane itself as a chelating unit. In order to effectively enhance phosphorescence quantum efficienciy of complexes supporting by a chelating ligand o-carborane, this paper utilize a series of comp...

Conjugated carbonyl compounds have become the most promising type of organic electrode materials for rechargeable lithium ion batteries because only they can achieve simultaneously high energy density, high cycling stability, and high power density. In this work, we have performed first-principles DFT calculations to explore the fundamental rules t...