Using reactive molecular dynamics (RMD), we present an atomistic insight into the interaction between water molecules and acidic centers of H-ZSM-5 zeolite. The reactive force field method, ReaxFF, was used to evaluate the adsorption and diffusion of water as well as to study the protonation of water molecules inside zeolite channels. The existing Si/Al/O/H parameters were refitted against DFT ...

The advancement of residual fluid catalytic cracking (RFCC) is significantly influenced by the development heavy metals passivation technology. Resids often include larger concentrations (Ni, V, and Fe) than gas oils, primarily in form porphyrin complexes salts organic acids. Under conditions, metals, especially Ni V residues oil deposit on catalyst induce adverse dehydrogenation reactions. cat...

1. Introduction Zeolites have gained an irreplaceable role as catalysts in the refining industry. With a production capacity of 625·10 6 t in 2004, the fluid catalytic cracking process (FCC) represents the second most important heterogeneously catalyzed process [1]. As an active component, the catalyst of this process contains zeolite H-Y. Since a high-molecular feed is used, a detailed knowled...

Gas-phase dehydration of lactic acid (LA) to acrylic acid (AA) was investigated over alkali-exchanged β zeolite (M(x)Na(1-x)β, M=Li(+), K(+), Rb(+), or Cs(+)) of different exchange degrees (x). The reaction was conducted under varying conditions to understand the catalyst selectivity for AA production and trends of byproduct formation. The nature and exchange degree of M(+) were found to be cri...

Establishing structure-activity relationships in complex, hierarchically structured nanomaterials, such as fluid catalytic cracking (FCC) catalysts, requires characterization with complementary, correlated analysis techniques. An integrated setup has been developed to perform transmission electron microscopy (TEM) and single-molecule fluorescence (SMF) microscopy on such nanostructured samples....

The direct conversion of methane and carbon dioxide to acetic acid is one of the most challenging research topics. Using the density functional theory (M06-L) the study reveals the catalytic activity of the Au(I)-ZSM-5 zeolite in this reaction. The Au(I)-ZSM-5 is represented by a 34T quantum cluster model. The activation of the C-H bond over the Au-ZSM-5 zeolite would readily take place via the...

Hydrothermal liquefaction (HTL) of microalgae Nannochloropsis (NAS) over various transition metal M/TiO2 (M = Fe, Co, Ni, Mo, and Mn) was investigated. Ni/TiO2 was the most effective catalyst to improve the yield and quality of biocrude and the liquefaction conversion. Ni/TiO2 was characterized by XRD, XRF, and XPS. The research of Effect of reaction temperature on HTL of NAS over Ni/TiO2 sugge...

Catalyst S. Al-Khattaf* Chemical Engineering Department, King Fahd University of Petroleum & Minerals Dhahran 31261, Saudi Arabia Abstract Catalytic transformation of toluene has been investigated over Y-zeolite based catalysts in a novel riser simulator at different operating conditions. A number of experiments were carried out in the temperature range of 400-500C to understand the transformat...

Visualizing proton-transfer processes at the nanoscale is essential for understanding the reactivity of zeolite-based catalyst materials. In this work, the Brønsted-acid-catalyzed oligomerization of styrene derivatives was used for the first time as a single molecule probe reaction to study the reactivity of individual zeolite H-ZSM-5 crystals in different zeolite framework, reactant and solven...

The catalytic properties of microporous zeolite catalysts were evaluated in the synthesis of decyl glucoside from glucose with 1-decanol by direct glucosidation. The effects of the acidic properties and pore structure of the zeolite catalysts on the glucose conversions and decyl glucoside yields were investigated. The conversions of glucose on the H+ ion-exchanged FAU, MFI, and BEA zeolite cata...