相关论文: Catalytic synthesis of C$_2$-C$_4$-alkenes from di…

The reactivity and mechanistic intricacies of azatrienes in Diels-Alder reactions have been relatively unexplored despite their intriguing potential applications. In this study, we employ Molecular Electron Density Theory to theoretically…

Methane (CH4) formation from photocatalytic carbon dioxide (CO2) conversion in water is currently of interest because methane is a fuel, and it can also be transformed into other useful hydrocarbons. However, achieving high selectivity to…

Membrane-electrode-assembly (MEA) cells with copper (Cu) cathodes show strong potential for electrochemical CO2 reduction to ethylene (C2H4), but achieving high C2H4 selectivity remains a challenge due to competing hydrogen evolution. This…

Alternative synthetic fuels can be produced by renewable energy sources and represent a potential route for solving long-term energy storage. Among them, oxygenated fuels have the advantage of significantly reducing pollutant emissions and…

The catalytic activities of the atomic Y-, Ru-, At-, In-, Pd-, Ag-, Pt-, and Os- ions have been investigated theoretically using the atomic Au- ion as the benchmark for the selective partial oxidation of methane to methanol without CO2…

Methane pyrolysis provides a scalable alternative to conventional hydrogen production methods, avoiding greenhouse gas emissions. However, high operating temperatures limit economic feasibility on an industrial scale. A major scientific…

Electrochemical water electrolysis, which produces clean energy carriers to mitigate carbon emissions, lacks suitable, low-cost electrodes for efficient oxygen evolution reaction (OER) in alkaline water splitting. To address this challenge,…

The halide anions present in the electrolyte gradually improves the Faradaic efficiencies (FEs) of the multi-hydrocarbon (C2+) products for the electrochemical reduction of CO2 over copper (Cu) catalysts in the order of F- < Cl- < Br- < I-.…

The conversion of natural gas (methane) to ethane and ethylene (OCM: oxidative coupling of methane) facilitates its transportation and provides a way to synthesize higher value chemicals. The search for high-performance catalysts to achieve…

We used density functional theory to computationally design a Zr organometallic catalyst for selectively oxidizing substrates using molecular oxygen as oxidant without coreductant. Each selective oxidation cycle involves four general steps:…

The dielectric enhancement and modulation of a cuprous oxide (Cu2O) microwave-active catalyst material is investigated from an experimental and computational point of view. Experimental synthesis of two particle morphologies that included a…

The functioning of 2D d2, d3, and d4 transition metal carbides as CO2 conversion catalysts has been proved by well resolved density functional theory (DFT) and DFT+U theoretical calculations. Whilst MXenes from the d2 series (M = Ti, Zr,…

A new process for obtaining the ethyl esters of volatile fatty acids with ethanol by using aluminium chloride hexahydrate as a catalyst is proposed. Aluminium chloride not only exhibits good activity, composition equilibrium is achieved…

This work describes the ethanol oxidation reaction (EOR) in alkaline medium using low-palladium nanoparticle electrocatalysts modified by Fe3O4 nano-octahedra and SnO2 nanorods. Operation studies on an alkaline direct ethanol fuel cell…

Dimethyl ether is one of the most abundant interstellar complex organic molecules. Yet its formation route remains elusive. In this work, we have performed electronic structure and kinetics calculations to derive the rate coefficients for…

Densities, $\rho$, and kinematic viscosities, $\nu$, have been determined at atmospheric pressure and at (293.15-303.15) K for binary mixtures formed by methanol and one linear polyether of the type CH$_3$-O-(CH$_2$CH$_2$O)$_n$-CH$_3$ ($n$…

Syngas conversion into higher alcohols represents a promising avenue for transforming coal or biomass into liquid fuels. However, the commercialization of this process has been hindered by the high cost, low activity, and inadequate…

Transforming CO$_2$ into methanol represents a crucial step towards closing the carbon cycle, with thermoreduction technology nearing industrial application. However, obtaining high methanol yields and ensuring the stability of…

Metallic bismuth is both non-toxic and cost-effective. Bi-based catalysts have demonstrated the ability to efficiently produce HCOOH through CO2RR while effectively inhibiting the HER. Although many experiments have been reported concerning…

Chemical looping methane partial oxidation provides an energy and cost effective route for methane utilization. However, there is considerable CO2 co-production in state-of-the-art chemical looping systems, rendering a decreased…