An electrocatalytic nitrogen reduction reaction (eNRR) presents an appealing strategy for ammonia (NH3) production at ambient conditions. Through systematic density functional theory (DFT) calculations, the eNRR performance of 23 double-atom catalyst...
Designing highly selective and efficient double-atom electrocatalysts (DACs) is essential for achieving a superior nitrogen-reduction reaction (NRR) performance. Herein, we explored the defective boron nitride–supported cage-like double-atom ca...
The electrochemical nitrogen reduction reaction (NRR) using clean energy is considered a promising alternative to the conventional Haber–Bosch process; however, developing a highly active electrocatalyst is still a great challenge. In this study, ten...
Electrocatalytic reduction of N2 provides a clean, sustainable way for NH3 production. Efficient catalysts thus play a key role but remain a long-term challenge. In this study, the catalytic activity of double boron supported on graphitic carbon nitr...
The pursuit of sustainable ammonia production has accelerated the development of electrocatalytic pathways capable of operating under ambient conditions with renewable electricity. Recent studies have revealed that the efficiency and selectivity of b...
Green hydrogen is being considered as a next-generation sustainable energy source. It is created electrochemically by water splitting with renewable electricity such as wind, geothermal, solar, and hydropower. The development of electrocatalysts is c...
Tumor microenvironment (TME)-induced nanocatalytic therapy is a trending strategy for tumor-targeting therapy, but the low catalytic efficiency remains to limit its therapeutic effect. The single-atom catalysts (SACs) appear as a novel type of nanozy...
The oxygen reduction reaction (ORR) is one of the crucial energy conversion reactions in proton exchange membrane fuel cells (PEMFCs). Low price and remarkable catalyst performance are very important for the cathode ORR of PEMFCs. Among the various e...
The industrial application of polymer electrolyte membrane fuel cells is limited by the high cost of platinum catalysts. In this study, we developed a one−step synthesis strategy for low−platinum alloy catalysts based on crystal−str...
Single-atom catalysts anchored to oxide or carbonaceous substances are typically tightly coordinated by oxygen or heteroatoms, which certainly impact their electronic structure and coordination environment, thereby affecting their catalytic activity....
To obtain a catalyst based on a non-precious metal that can replace traditional palladium-based selective catalysts of acetylene hydrogenation, the catalytic performances of two different configurations of a B12N12 cluster doped with a single nickel...
Cu-ZnO-based catalysts are of importance for CO2 utilization to synthesize methanol. However, the mechanisms of CO2 activation, the split of the C=O double bond, and the formation of C-H and O-H bonds are still debatable. To understand this mechanism...
The resource utilization of CO
Advanced oxidation technology utilizing ozone as the oxidant shows great potential for the efficient purification of wastewater. However, the efficiency of ozone decomposition remains a significant bottleneck limiting the performance of ozone-based a...
X-ray absorption fine structure (XAFS) spectroscopy, temperature-programmed reduction (TPR), and temperature-programmed hydride decomposition (TPHD) were employed to elucidate the structures of a series of PdRe/Al2O3 bimetallic catalysts for the sele...
In this work, we investigated the catalytic effects of a Sharpless dimeric titanium (IV)–tartrate–diester catalyst on the epoxidation of allylalcohol with methyl–hydroperoxide considering four different orientations of the reacting...
The oxidation mechanism of CO on W-embedded graphene was investigated by M06-2X density functional theory. Two models of tungsten atom embedded in single and double vacancy (W-SV and W-DV) graphene sheets were considered. It was found that over W-SV-...
The effect of a second porous SiO2 shell in the activity and selectivity of the Fe3O4@SiO2–Pt catalyst in the hydrodenitrogenation of indole is reported. The double Fe3O4@SiO2–Pt@SiO2 structure was prepared by coating Fe3O4 nanoparticles...
Studies have shown that the incorporation of fluorine into materials can improve their properties, but C–F bonds are not readily formed in nature. Although some researchers have studied the reaction of fluorinating alkenes catalyzed by hyperval...
An organometallic complex of coronene (Cor) and chromium (Cr) was designed and used as a catalyst in a simulated process in which a CO2 molecule is captured, activated, and then reacts with a hydrogen molecule (H2) to yield formic acid (HCOOH). The s...
In this work, platinum group metal (PGM) free-based cathode active layers were prepared using different printing techniques. The membrane electrode assemblies (MEAs) integrate a PGM free catalyst based on Fe, N and C atoms at the cathode side. Scanni...
The development of a new type of oxygen evolution reaction (OER) catalyst to reduce the energy loss in the process of water electrolysis is of great significance to the realization of the industrialization of hydrogen energy storage. Herein, we repor...
Addressing the global environmental problem of water splitting to produce hydrogen fuel by solar energy is receiving so much attention. In water splitting, the essential problem to solve is the development of efficient catalysts for oxygen production...
The hydrogenation of unsaturated double bonds with molecular hydrogen is an efficient atom-economic approach to the production of a wide range of fine chemicals. In contrast to a number of reducing reagents typically involved in organic synthesis, hy...
The hydrogenation of furfural is an important process in the synthesis of bio-based chemicals. Copper-based catalysts favor the hydrogenation of furfural to alcohols. Catalytic activity and stability were higher at a Ni-to-Cu atomic ratio of 1:1 and...
This study investigates the activation mechanism of boron-doped carbon (BMC) catalysts for the degradation of the antibiotic sulfamethoxazole (SMX) via persulfate (PMS) activation. The catalysts were synthesized using a sequential double-melting calc...
In this study, the full reaction mechanism for N2O hydrogenation on silver doped Au(210) surfaces was investigated in order to clarify the experimental observations. Density functional theory (DFT) calculations were used to state the most favorable r...
Nitriles are versatile and highly desired chemical intermediates for a range of products. Their economic large-scale production requires highly efficient and selective synthesis. The nickel-catalyzed hydrocyanation of C=C double bonds provides such s...
Polyazomethine (PAM) prepared from the polycondensation between p-phenylene diamine (PDA) and p-terephthalaldehyde (PTAl) via Schiff reaction can physically crosslink (complex) with Co ions. Co-complexed PAM (Co-PAM) in the form of gel is calcined to...
Metal carbonyl clusters, which can be seen as monodispersed and atomically defined nanoparticles stabilized by CO ligands, were used to prepare Ru-based catalysts with tuned basic properties to conduct the 5-hydroxymethylfurfural (HMF) aerobic oxidat...
Transition metal oxide materials are promising oxygen catalysts that are alternatives to expensive and precious metal-containing catalysts. Integration of transition metal oxides with high activity for oxygen reduction reaction (ORR) and oxygen evolu...
Understanding the mechanism of metal oxidation processes is critical for maintaining the desired properties of metals and catalysts, as well as for designing advanced materials. In this work, we investigate the electron beam induced oxidation of silv...
To improve the catalytic performance of an active layered double hydroxide (LDH)-derived CuCeMgAlO mixed oxide catalyst in the total oxidation of methane, it was promoted with different transition-metal cations. Thus, two series of multicationic mixe...
Electrocatalytic water splitting is a critical approach for achieving carbon neutrality, playing an essential role in clean energy conversion. However, the slow kinetics of the oxygen evolution reaction (OER) remains a major bottleneck hindering ener...
MgFe-layered double hydroxides (LDH) were widely used as catalysts for Fischer–Tropsch synthesis to produce light olefins, in which the state of Fe-species may affect the resulting catalytic active sites. Herein, the typical MgFe-LDH was hydrot...
The development of a stable catalyst with excellent catalytic performance for the oxygen evolution reaction (OER) in alkaline environments is a key reaction in various electrochemical technologies. In this work, single-atom catalysts (SACs) systems i...
The reactions of sterols (androst-5-en-3β-ol-17-one, diosgenin, and cholesterol) and their tosylates with hydroquinone aimed at the synthesis of O,O-1,4-phenylene-linked steroid dimers were studied. The reaction course strongly depended on the c...
Vinyl-addition polynorbornenes are of great interest as versatile templates for the targeted design of polymer materials with desired properties. These polymers possess rigid and saturated backbones, which provide them with high thermal and chemical...
Due to the very efficient relaxation of elastic stress on strain-free sidewalls, III–V nanowires offer almost unlimited possibilities for bandgap engineering in nanowire heterostructures by using material combinations that are attainable in epi...
Electrocatalytic water splitting is a crucial area in sustainable energy development, and the development of highly efficient bifunctional catalysts that exhibit activity toward both hydrogen evolution reaction (HER) and oxygen evolution reaction (OE...
Seawater electrolysis represents a promising green energy technology with significant potential for efficient energy conversion. This study provides an in-depth examination of the key scientific challenges inherent in the seawater-electrolysis proces...
The synthesis and applications of composites based on layered double hydroxides (LDHs) and nanocarbons have recently seen great development. On the one hand, LDHs are versatile 2D compounds that present a plethora of applications, from medicine to en...
The catalytic hydrodefluorination (HDF) with a bifunctional azairidacycle using HCOOK was examined for cyano- and chloro-substituted fluoroarenes, including penta- and tetrafluorobenzonitriles, tetrafluoroterephthalonitrile, tetrafluorophthalonitrile...
A reasonable design of nickel-based catalysts is key to efficient and sustainable energy conversion. For electrocatalytic materials in alkaline electrolytes, however, atomic-level control of the active sites is essential. Moreover, the well-defined s...
Global warming, driven by greenhouse gases like CH4 and CO2, necessitates efficient catalytic conversion to syngas. Herein, Ni containing different molecular sieve nanomaterials are investigated for dry reforming of methane (DRM). The reduced catalys...
The activation and dissociation of O2 molecules play a key role in the oxidation of toxic gas molecules and the oxygen reduction reaction (ORR) in hydrogen–oxygen fuel cells. The interactions between O2 molecules and the surfaces of Fe-doped &g...
The melt of H3BO3 was used to reach a controllable reduced graphene oxide (rGO) synthesis protocol using a graphene oxide (GO) precursor. Thermogravimetric analysis and differential scanning calorimetry (TG/DSC) investigation and scanning electron mi...
Anodic TiO2 nanotube arrays decorated with Ni, Cu, and NiCu alloy thin films were investigated for the first time for the photocatalytic degradation of paracetamol in water solution under UV irradiation. Metallic co-catalysts were deposited on TiO2 n...
The addition of interelement compounds with heteroatom-heteroatom single bonds to carbon-carbon unsaturated bonds under light irradiation is believed to be an atomically efficient method to procure materials with carbon-heteroatom bonds. In this stud...
In this study, a one-pot, low-temperature synthesis method is considered for the fabrication of heteroatom dope multiwall carbon nanotubes (MWCNT). Doped MWCNT is utilized as an effective electrocatalyst for oxygen reduction reaction (ORR). Single, d...
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