Recyclable PdCu single atom alloys supported on Al2O3 were applied to the selective hydrogenation of crotonaldehyde to elucidate the minimum number of Pd atoms required to facilitate the sustainable transformation of an α,β-unsaturated car...
Carbon dioxide is naturally present in the Earth’s atmosphere and plays a role in regulating and balancing the planet’s temperature. However, due to various human activities, the amount of carbon dioxide is increasing beyond safe limits,...
Pt-based catalysts, because of their outstanding activity for hydrocarbon oxidation, are widely used in the engine-exhaust aftertreatment system to remove hydrocarbon emissions. However, the CO and NOx present in real engine exhausts compete with hyd...
The catalytic conversion of greenhouse gases, such as N2O, is a promising way to mitigate global warming. In this work, density functional theory (DFT) studies were performed to study N2O reduction by CO over single-atom catalysts (SACs) and compare...
Nitrate (NO3−), as a stable nitrogen-containing compound, has caused serious harm to the ecological environment and human health. To reduce nitrate pollution, the catalytic reduction of nitrate (NO3RR) to ammonia (NH3) is a very promising solut...
Volatile organic compounds (VOCs) represent a significant threat to both environmental quality and public health, driving the need for efficient abatement technologies. Herein, a series of PdCu dual single-atom catalysts supported on peroxide-modifie...
As a stable, low-cost, environment-friendly, and gas-sensitive material, semiconductor metal oxides have been widely used for gas sensing. In the past few years, single-atom catalysts (SACs) have gained increasing attention in the field of gas sensin...
Electrocatalytic reduction of carbon dioxide (CO2RR) employs electricity to store renewable energy in the form of reduction products. The activity and selectivity of the reaction depend on the inherent properties of electrode materials. Single-atom a...
Enlarging the M-Nx active-site density is an effective route to enhance the ORR performance of M-N-C catalysts. In this work, a single-atom catalyst Cu–N@Cu–N–C with enlarged Cu–N4 active site density was prepared by the secon...
Catalysis has entered everyday life through a range of technological processes that rely on different catalytic systems. The increasing demand for such systems requires rationalization of the use of their expensive components, such as noble-metal cat...
The adsorption of crotonaldehyde on Cu-Pt alloy surfaces was characterized by density functional theory (DFT). Two surfaces were considered: Cu2Pt/Cu(111) and Cu3Pt/Cu(111). It was determined that the presence of Pt on the surface, even when isolated...
Defect engineering can effectively regulate the catalytic activity of single-atom catalysts anchored on the graphene substrate. Based on graphene with topological defects consisting of 5,7-membered carbon rings, we designed and investigated twenty tr...
Developing highly efficient and cost-competitive electrocatalysts for the hydrogen evolution reaction (HER), which can be applied to hydrogen production by water splitting, is of great significance in the future of the zero-carbon economy. Here, by m...
On-demand hydrogen can be generated through methanol steam reforming. Isolated metal atoms hosted on ZnO may provide a lower-cost catalytic platform for this reaction. Density functional theory calculations were applied to examine the complete methan...
Developing stable and effective catalysts for the hydrogen evolution reaction (HER) has been a long-standing pursuit. In this work, we propose a series of single-atom catalysts (SACs) by importing transition-metal atoms into the carbon and vanadium v...
Single-atom catalysts (SACs) have emerged as highly promising catalytic materials for the hydrogen evolution reaction (HER), attributed to their maximal atomic utilization efficiency and unique electronic configurations. Many structure parameters can...
Single-atom catalysts (SACs) have the advantages of good active site uniformity, high atom utilization, and high catalytic activity. However, the study of its controllable synthesis still needs to be thoroughly investigated. In this paper, we deposit...
MXene-supported single-atom catalysts (SACs) for water splitting has attracted extensive attention. However, the easy aggregation of individual metal atoms used as catalytic active centers usually leads to the relatively low loading of synthetic SACs...
The resource utilization of CO
This work investigates the behavior of carbon dioxide (CO2) near the surface of different single-atom alloys to evaluate their potential as catalysts for decarbonization processes. Specifically, 26 transition metals from the first three transition se...
The renewable-energy-powered electrocatalytic CO2 reduction reaction (CO2RR) efficiently converts CO2 into high-value chemicals and fuels, offering a promising approach to addressing environmental and energy sustainability challenges. This process is...
The electrocatalytic reduction of CO2 (CO2RR) into value-added chemicals represents a promising strategy for achieving carbon-neutral energy conversion. However, it is fundamentally limited by sluggish reaction kinetics, insufficient product selectiv...
Embedding energetically stable single metal atoms in the surface of Pt nanocatalysts exposed to varied temperature (T) and hydrogen pressure (P) could open up new possibilities in selective and dynamical engineering of alloyed Pt catalysts, particula...
Using ab initio calculations, the reaction path for methane dehydrogenation over a series of Ni-based single-atom alloys (Cu, Fe, Pt, Pd, Zn, Al) and the effect that subsurface carbon at the Ni(111) surface has on the reaction barriers are investigat...
The persistent residue of antibiotics in aquatic environments and the subsequent global spread of antibiotic resistance (AMR) pose major threats to ecological security and public health. Advanced oxidation processes based on peroxymonosulfate (PMS) a...
The interest in single-atom catalysts (SACs) is increasing, as these materials have the ultimate level of catalyst utilization, while novel reactions where SACs are used are constantly being discovered. However, to properly understand SACs and to fur...
The electrochemical reduction of carbon dioxide (CO2RR) utilizing intermittent electricity from renewable energy sources represents an emerging and promising approach to achieve carbon neutrality and mitigate the greenhouse effect. This review compre...
Electrocatalytic CO2 reduction (ECR) is an attractive approach to convert atmospheric CO2 to value-added chemicals and fuels. However, this process is still hindered by sluggish CO2 reaction kinetics and the lack of efficient electrocatalysts. Theref...
The sluggish kinetics of alkaline hydrogen oxidation reaction (HOR) and high cost of Pt–based catalysts have long hindered large–scale deployment of alkaline membrane fuel cells. Via first–principles calculations, we designed a seri...
Electrocatalytic reduction of CO2 to valuable fuels and chemicals can not only alleviate the energy crisis but also improve the atmospheric environment. The key is to develop electrocatalysts that are extremely stable, efficient, selective, and reaso...
Monitoring reaction paths is not only a fundamental scientific issue but also helps us to understand and optimize the catalytic process. Infrared (IR) and Raman spectroscopies are powerful tools for detecting particular molecules or intermediate prod...
Ammonia serves as a critical industrial feedstock and a potential carbon-free energy carrier. However, its conventional synthesis method (the Haber–Bosch process) suffers from high energy consumption and substantial carbon emissions. The electr...
The reasonable design of low-cost, high-activity single-atom catalysts (SACs) is crucial for achieving highly efficient electrochemical CO2RR. In this study, we systematically explore, using density functional theory (DFT), the performance of transit...
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...
Achieving efficient photocatalytic water splitting remains one of the most vital challenges in the photocatalysis field, as the performance of contemporary heterogeneous catalysts is still limited by their insufficient activity and low predictability...
Coordinatively unsaturated metal sites (CUSs) are central to the adsorption, electron transfer, and oxidant-activation steps that make metal–organic-framework (MOF)-derived catalysts attractive for water purification. Their open coordination en...
Transition metal (TM) single-atom catalysts (SACs) have been widely applied in photocatalytic CO2 reduction. In this work, n–p codoping engineering is introduced to account for the modulation of photocatalytic CO2 reduction on a two-dimensional...
Immobilization of two single transition metal (TM) atoms on a substrate host opens numerous possibilities for catalyst design. If the substrate contains more than one vacancy site, the combination of TMs along with their distribution patterns becomes...
Single-layer graphene decorated with monodisperse copper nanoparticles can support the size and mass-dependent catalysis of the selective electrochemical reduction of CO
Electrochemical CO2 reduction reactions can lead to high value-added chemical and materials production while helping decrease anthropogenic CO2 emissions. Copper metal clusters can reduce CO2 to more than thirty different hydrocarbons and oxygenates...
In this study, density functional theory (DFT) was used to investigate the influence of temperature on the performance of a novel Cu-nitrogen-doped graphene Cu2-N8/Gr nanocomposite as a catalyst for the oxygen reduction reaction (ORR) in fuel cell ap...
A new Cu(II) complex, [CuL1L2(CH3COO)2(H2O)]·H2O, was synthesized by the reaction of Cu(CH3COO)2·H2O, 6-phenylpyridine-2-carboxylic acid (HL1), and 4-[5-(pyridin-4-yl)-1,3,4-oxadiazol-2-yl]pyridine (L2) in ethanol-water (v:v = 1:1) solu...
The new copper(II) complexes [Cu4(pa)4(Bae)4]·H2O (1) and [Cu4(eba)4(Buae)4]·H2O (2) (Hpa = propionic acid, HBae = 2-benzylaminoethanol, Heba = 2-ethylbutyric acid and HBuae = 2-butylaminoethanol) were synthesizsed by the interaction of...
Dicopper-substituted polyoxovanadate [Cu2V16O44(NO3)]5− (Cu2V16) was synthesized through the reaction of [Cu2V8O24]4− and [V4O12]4− in the presence of nitrate salt. From single crystal X-ray analysis, Cu2V16 exhibited the same helic...
In this paper, we propose a simple one-pot methodology for proceeding from atom transfer reaction-induced conventional free radical polymerization (AT-FRP) to atom transfer self-condensing vinyl polymerization (AT-SCVP) through manipulation of the ca...
New group 11 metal complexes have been prepared using the previously described tripodal bis(imidazole) thioether ligand (N-methyl-4,5-diphenyl-2-imidazolyl)2C(OMe)C(CH3)2S(tert-Bu) ({BITOMe,StBu}, 2). The pincer ligand offers a N2S donor atom set tha...
Metal–organic frameworks have demonstrated great capacity in catalytic CO2 reduction due to their versatile pore structures, diverse active sites, and functionalization capabilities. In this study, a novel electrocatalytic framework for CO2 red...
A series of ultra-clean, unsupported Cu-doped and Pd-doped Ni model catalysts was investigated to develop the fundamental concept of metal doping impact on the carbon tolerance and catalytic activity in the dry reforming of methane (DRM). Wet etching...
ABO3 perovskites offer versatile photoactive nano-templates that can be optimized towards specific technologies, either by means of doping or via heterojunction engineering. SrTiO3 is a well-studied perovskite photocatalyst, with a highly reducing co...
New Schiff base complexes [Cu2(HL1)(L1)(N3)3]∙2H2O (1) and [Cu2L2(N3)2]∙H2O (2) were synthesized. The crystal structures of 1 and 2 were determined by single-crystal X-ray diffraction analysis. The HL1 ligand results from the condensation of salicyla...
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