Catalytic conversion of hazardous gases can solve many the environmental problems caused by them. We performed a density functional theory (DFT) study with Perdew–Burke–Ernzerhof (PBE) to investigate CO oxidation using N2O as an oxidizing agent over iron-embedded graphene (Fe-Graphene) catalyst. The molecule was first decomposed on Fe site yielding N2 and Fe–O intermediate, which active species for oxidation. activation energy decomposition step predicted be 8 kcal/mol. According population...

The confinement effect on the adsorption and reaction mechanism of unsaturated aliphatic, aromatic heterocyclic compounds H-ZSM-5 zeolite has been investigated by four ONIOM methods (MP2:M06-2X), (MP2:B3LYP), (MP2:HF), (MP2:UFF). 'nanoreactor' porous intersection, where chemical reactions take place, is represented a quantum cluster 34 tetrahedral units. Ethene, benzene, ethylbenzene, pyridine are chosen to represent various adsorbates compounds. Among combined methods, (MP2:M06-2X)...

The reaction mechanisms of the partial oxidation methane to methanol over FeO/graphene are unraveled using an advanced DFT approach.

Abstract Ethanol, through the utilization of bioethanol as a chemical resource, has received considerable industrial attention it provides an alternative route to produce more valuable hydrocarbons. Using density functional theory approach incorporating M06‐L functional, which includes dispersion interactions, large 34T nanocluster model Fe‐ZSM‐5 zeolite in T is Si or Al atom employed examine both stepwise and concerted mechanisms transformation ethanol into ethene. For mechanism,...

The influence of supporting materials, graphene and boron nitride sheets, on the reactivity Fe FeO active species have been unravelled by using a dispersion-corrected DFT (PBE-D2) method.

The isomerization of 1,5- to 2,6-dimethylnaphthalene (DMN) over β zeolite has been investigated by applying a newly developed density functional named M06-L, incorporated into the ONIOM scheme: M06-L/6-31G(d,p):UFF. Two consecutive reaction mechanisms extended framework have carefully examined: 1,6-DMN followed 1,6- 2,6-DMN isomerization. Both catalytic processes take place via same mechanism. process starts from protonation DMN step, creating naphthalynic carbocation. Subsequently,...

Metal−organic framework structures containing formaldehyde (HCHO@MOF-11) and its interactions with propylene were investigated by density-functional (B3LYP/6−31G(d,p)) ONIOM (B3LYP/6−31G(d,p):UFF) calculations. For comparison, the carbonyl-ene reaction of was also studied Cu+ alone as a catalyst. It found that metal−organic leads to an energy barrier ΔEact 24.1 kcal/mol. This compares values 34.4 kcal/mol for uncatalyzed system 6.4 if takes place alone. The using HCHO@MOF-11 in single...

We performed a theoretical investigation on series of organic dyes incorporating an anthracene moiety between carbazole donor group and cyanoacrylic acid acceptor, in which triple bond (TB)-modified acts as π-conjugated linker.

Carbonyl-ene reactions, which involve C–C bond formation, are essential in many chemical syntheses. The formaldehyde–propene reaction catalyzed by several of the group 11 metal cations, Cu+, Ag+, and Au+ exchanged on faujasite zeolite (metal-FAU) has been investigated density functional theory at M06-L/6-31G(d,p) level. Au-FAU exhibits a higher activity than others due to high charge transfer between Au reactant molecules, even though it is located negatively charged site zeolite. This...

Abstract The density functional theory (DFT) model ONIOM(M06L/6‐311++G(2df,2p):UFF was employed to reveal the catalytic activity of Cu II in paddle‐wheel unit metal‐organic framework (MOF)‐505 material Mukaiyama aldol reaction compared with Cu‐ZSM‐5 zeolites. between a silyl enol ether and formaldehyde catalyzed by Lewis acidic site both materials takes place through concerted pathway, which formation CC bond transfer group occurs single step. MOF‐505 are predicted be efficient catalysts...

The isomerization mechanisms of propene oxide over H-ZSM-5 zeolite have been investigated via the utilization 5T and 46T cluster models calculated by B3LYP/6-31G(d,p) ONIOM(B3LYP/6-31G(d,p):UFF) methods, respectively. reactions are considered to proceed through a stepwise mechanism: (1) epoxide ring protonation, concurrently ring-opening, (2) 1,2-hydride shift forming adsorbed carbonyl compound. Because asymmetric structure oxide, two different C-O bonds (more or less substituted carbon atom...

Abstract The adsorption and the mechanism of oxidative dehydrogenation (ODH) propane over VO 2 ‐exchanged MCM‐22 are investigated by DFT calculations using M06‐L functional, which takes into account dispersion contributions to energy. energies in good agreement with those from computationally much more demanding MP2 experimental results. In contrast, B3LYP binding too small. reaction begins movement a methylene hydrogen atom oxygen group, leads an isopropyl radical bound HOVO intermediate....

The stability of monomeric formaldehyde encapsulated in the lithium-decorated metal-organic framework Li-MOF-5 was investigated by means density functional calculations with M06-L and 6-31G(d,p) basis set. To assess efficiency for preservation, we consider reaction kinetics thermodynamic equilibrium between its trimerized product, 1,3,5-trioxane. We propose that trimerization takes place a single step an activation energy 34.5 kcal mol(-1). This is 17.2 mol(-1) higher than corresponding bare...

We employed periodic DFT calculations (PBE-D2) to investigate the catalytic conversion of methanol over graphene embedded with Fe and FeO. Two possible pathways dehydrogenation formaldehyde dehydration dimethyl ether (DME) these catalysts were examined. Both processes are initiated activation center through O-H cleavage. As a result, methoxo-containing intermediate is formed. Subsequently, H-transfer from methoxy adjacent ligand leads formation formaldehyde. Conversely, second gives DME H2O....

Abstract The catalytic activity of carbon nanotubes (CNTs) for the removal greenhouse gases, like nitrous oxide (N 2 O), can be fine‐tuned by metal doping. We modify inert surfaces CNTs with Sc, Ti and V transition metals in order to investigate their capability converting N O . stable composite catalysts Sc‐, Ti‐ V‐doped (5,5)single‐walled (SWCNTs), along unmodified one were investigated periodic DFT calculations. Without doping, decomposition on bare tube proceeds over a high energy...