Propane Molecules Research Articles

Diverse Effects of SO2-Induced Pt-O-SO3 on the Catalytic Oxidation of C3H6 and C3H8.

The effects of sulfur dioxide (SO2) in the catalytic purification of short-chain hydrocarbons are still controversial, and the exact role of SO2 on adsorption and reaction pathways during the catalytic oxidation of different volatile organic compounds (VOCs) remains unclear. Herein, a three-dimensional ordered macroporous Ce0.8Zr0.2O2 supported Pt nanoparticle monolithic catalyst (Pt/OM CZO) was synthesized to investigate these effects. Our findings uncover the diverse effects of SO2: Upon SO2 treatment, the coupling between the S 3p and Pt 5d orbitals promotes the Pt-O-SO3 structure in situ formed on the catalyst surface. The propene (C3H6) molecule readily binds with the oxygen atom in Pt-O-SO3, resulting in the accumulation of acetone and carbon deposition, thereby hindering C3H6 oxidation. Conversely, a cleaved oxygen atom within the Pt-O-SO3 structure enhances propane (C3H8) adsorption and activates the C-H bond, facilitating C3H8 oxidation. These insights are pivotal for advancing the frontier of sulfur-tolerant catalysts, addressing both economic and environmental challenges.

Gemini cationic surfactant of 1, 3-bis (dodecyl dimethyl ammonium chloride) propane as a novel excellent inhibitor for the corrosion of cold rolled steel in HCl solution

Gemini surfactants have become the research focus of novel excellent inhibitors because of their special structure (two amphiphilic moieties covalently connected at head group by a spacer) and excellent surface properties. It is proved by theoretical calculations that 1, 3-bis (dodecyl dimethyl ammonium chloride) propane (BDDACP) molecules can perform electron transfer with Fe (110). And it has a small fraction free volume, thus greatly reducing the diffusion and migration degree of corrosive particles. The potentiodynamic polarization curve showed that coefficients of cathodic and anodic reaction less than 1 and polarization resistance increased to 1602.9 Ω cm−2 after added BDDACP, confirming that BDDACP significantly inhibited the corrosion reaction by occupying the active site. The electrochemical impedance spectrum of imperfect semi-circle shows that the system resistance increases and double layer capacitance after added BDDACP. Weight loss tests also confirmed that BDDACP forms protective film by occupying the active sites on steel surface, and the maximum inhibition efficiency is 92 %. Comparison of the microscopic morphology showed that steel surface roughness was significantly reduced after added BDDACP. The results of time-of-flight secondary ion mass spectrometry show that steel surface contains some elements from BDDACP, which confirms the adsorption of BDDACP on steel surface.

A hybrid steric ligand modification strategy promotes propylene (co)polymerization

Recently, a Hybrid Steric Ligand Modification (HSLM) strategy has been shown to significantly increase the polymerization activity and the branching degree of the resulting (co)polymers in the ethylene (co)polymerization via α-diimine catalysts. In this study, the HSLM strategy was employed for propylene (co)polymerization using a group of α-diimine Pd(II) catalysts with bulky hybrid ligands. The HSLM catalysts (Pd1-4) produced polypropylene with high molecular weights (45.4–156.9 kg/mol) and resulted in significantly high levels of activity (105 g mol−1 h−1). Additionally, nearly half of the propylene underwent chain straightening (1,3-enchainment = 43–46 %). Our findings suggest that Pd1-4 catalysts are more effective than the symmetrical catalysts Pd5-6 in producing high molecular weight polypropylene with high activity. Among all the catalysts tested, Pd4 with 4-tert-butylphenyl displayed the highest polymerization activity and molecular weight, although with lowest branching densities. It is suggested that the HSLM may provide a more open spatial configuration around the metal center, which facilitates the coordination and insertion of propylene molecules as well as chain walking. The hybrid Pd(II) catalysts showed moderate activity during the copolymerization of propylene with MA. The copolymers produced had low molecular weights (3.1–11.2 kg/mol), high branching densities (120–211/1000C), and high incorporation ratios (8.82–18.08 mol%). The copolymerization activity was highest with 4-tert-butylphenyl Pd4. The resulting P-MA copolymers had the highest molecular weight, the largest branching degree, and the lowest incorporation ratios.

Investigation of hydrogen-propane hydrate formation mechanism and optimal pressure range via hydrate-based hydrogen storage

Hydrogen-propane hydrate is a promising practical hydrogen storage medium. However, the optimal conditions for the hydrogen-propane hydrate remain unclear. In this study, the thermodynamic and kinetic characteristics of hydrogen-propane gas (molar ratio 0.67/0.33) hydrate formation were investigated using experiments and molecular dynamics simulation. Moreover, the effect of liquid propane on hydrogen-propane hydrate formation in the pressure range of 0.5–2.8 MPa was investigated. The characteristic peaks of the heat flow curve during the experiment showed that under the pressure range of 2.0–2.8 MPa, propane hydrate and the ice-liquid propane mixture formed but not hydrogen-propane hydrate. Raman spectroscopy verified that when the initial pressure was higher than 2.0 MPa, only propane hydrate formed. Molecular dynamics simulation results showed that if liquefied propane exists, propane molecules will aggregate, preventing water molecules from contacting crystal nuclei and inhibiting hydrogen bonding, further hindering the growth of hydrogen-propane hydrate. Based on the experimental and theoretical analysis, the pressure range of 0.8–1.8 MPa is optimal for hydrogen-propane hydrate formation, specifically corresponding to the initial molar ratio of hydrogen to propane at 0.67/0.33. This study aids in determining the optimal operating conditions for hydrate-based hydrogen storage.

Catalytic oxidation of propane over nanorod-like TiO2 supported Ru catalysts: Structure-activity dependence and mechanistic insights

Nanorod-like titanium dioxide (TiO2-Rod) supported ruthenium catalysts with variable metal loadings (designated as x-Ru/TiO2-Rod, x = 0.1, 0.5, 1.0 and 1.5 wt.%) were prepared for the catalytic oxidation of propane. The unique nanorod-like structure and high specific surface area of TiO2-Rod support was favorable for the surface distribution of ruthenium nanoparticles, constructing highly active redox sites for propane oxidation. Light-off experimental results indicated that the x-Ru/TiO2-Rod catalysts exhibited diverse catalytic activities for propane oxidation, giving a volcanic sequence of 0.1-Ru/TiO2-Rod < 0.5-Ru/TiO2-Rod < 1.5-Ru/TiO2-Rod < 1.0-Ru/TiO2-Rod with the increasing ruthenium content. Additionally, the optimal 1.0-Ru/TiO2-Rod delivered adequate catalytic stability and CO2/water resistant ability under complex industrial conditions. Characterization results revealed that the metallic Ru0 and the surface lattice oxygen species from the Ru-TiO2 interface were demonstrated to be the catalytic active components, which played an essential role in the reaction. In situ DRIFTs analysis verified the formation of acetate, acetone and formate species as the predominant organic intermediates in propane oxidation, which may result from two plausible reaction pathways depending on the activation of terminal methyl group (–CH3) and the central methylene (CH2) group in propane molecule. This work provides fundamental guidance for the development of Ru-based catalysts and the reaction mechanism understanding for light alkanes oxidation.

Engineering Mn–O strength in manganese oxide catalyst to enhance propane catalytic oxidation

Developing highly active and thermally stable transition-metal-oxide catalysts for light alkane catalytic oxidation is of great importance but very challenging. In the work, the catalytic performance for propane deep oxidation was significantly enhanced on the Mn1NixOy solid solution catalyst by weakening the Mn–O bond strength of manganese oxide. The characterization results combined with DFT calculations demonstrated that the introduction of Ni could create additional defect sites, resulting in a significant improvement of the adsorption and the activation of both propane and oxygen molecules. The optimal Mn1Ni0.15Oy catalyst exhibits abundant oxygen vacancies with low MnO bond strength, high redox ability and oxygen mobility, which account for its superior activity. Specifically, the specific reaction rate on Mn1Ni0.15Oy is three times higher than that on pure Mn2O3. Moreover, a Mn1Ni0.15Oy/cordierite monolithic catalyst was made by wash-coating method, and exhibited remarkable catalytic performance and stability on catalytic oxidation of propane during the 45 days (1080 h) on stream, even after tens of high temperature thermal shocks (up to 650 ℃), which declared to be satisfied for practical industrial applications. This work will shed light on designing high-efficiency and long-life environmental catalyst for VOCs elimination.

Ethane and Propane Dehydrogenation on Small Platinum Clusters Supported on Silica: An Ab Initio Molecular Dynamics and DFT Study.

The size-dependent activity of catalysts has been researched for a long time in the field of catalysis. Positively charged small Pt clusters enhance catalytic activity than bigger clusters and bulk for propane dehydrogenation. We performed DFT calculations on small Pt clusters adsorbed on silica support. The planar structure of Pt clusters is present till 4 Pt atoms, after which three-dimensional structures are observed. AIMD and DFT calculations for silica showed that it has a high surface area and thermal stability suitable to conduct dehydrogenation reactions. The adsorption of Pt cluster on silica results in the formation of directional bonds which affects the properties of the adsorbed Pt catalysts by changing the redox properties. In the bulk phase, ethane and propane molecules undergo dehydrogenation reactions with 0.133 eV atom-1 and 0.244 eV atom-1 energies, respectively. NEB calculations showed that except for Pt-2/SiO2 , all the even Pt clusters require less activation energy than the neighboring odd Pt clusters. Ethane molecule interacting with Pt-4/SiO2 , Pt-5/SiO2 , Pt-6/SiO2 , and propane with Pt-3/SiO2, Pt-4/SiO2 , Pt-5/SiO2 , Pt-6/SiO2 , follows the reverse Horiuti-Polanyi mechanism during dehydrogenation, whereas non-reverse Horiuti-Polanyi mechanism (which requires comparatively lower activation energy) is followed for smaller Pt clusters.

Efficient polarization redistribution in hyperpolarized 1-D-propane produced via pairwise parahydrogen addition

Parahydrogen-Induced Polarization (PHIP) is NMR hyperpolarization technique that has matured from fundamental science to a biomedical tool for production of hyperpolarized MRI contrast agents. The spin order of nascent parahydrogen-derived protons can be employed directly for enhancement of their NMR signals or for polarization transfer to other nuclei in the hydrogenation product. In this work, we study the process of pairwise parahydrogen addition to propylene, which results in symmetric propane molecule with substantially enhanced methyl and methylene NMR signals. Specifically, we have synthesized site-selectively isotopically labeled 3-d-propylene molecule to study polarization dynamics in the resulting monodeuterated propane after pairwise parahydrogen addition. The deuterium presence in the hyperpolarized propane product results in a minute isotope chemical shift effect allowing to distinguish the proton resonances of CH3 and CH2D groups at 600 MHz. Pairwise parahydrogen 1,2-addition to 3-d-propylene was first confirmed by performing the reaction inside a 600 MHz NMR spectrometer, i.e., in the weakly-coupled regime at 14 T, where proton polarization dynamics is restricted to the molecular sites of parahydrogen addition. However, when the pairwise parahydrogen addition is performed in the strongly-coupled regime, i.e., at the Earth's magnetic field, efficient polarization transfer to CH2D protons is readily observed, leading to polarization redistribution between the three inequivalent sites. This finding is important as it sheds light on polarization dynamics in the strongly coupled symmetric spin systems such as propane studied here—the presented results are expected to be applicable to other spin systems such as butane.

Influence of Synthesis Conditions on the Crystal, Local Atomic, Electronic Structure, and Catalytic Properties of (Pr1−xYbx)2Zr2O7 (0 ≤ x ≤ 1) Powders

The influence of Yb3+ cations substitution for Pr3+ on the structure and catalytic activity of (Pr1−xYbx)2Zr2O7 powders synthesized via coprecipitation followed by calcination is studied using a combination of long- (s-XRD), medium- (Raman, FT-IR, and SEM-EDS) and short-range (XAFS) sensitive methods, as well as adsorption and catalytic techniques. It is established that chemical composition and calcination temperature are the two major factors that govern the phase composition, crystallographic, and local-structure parameters of these polycrystalline materials. The crystallographic and local-structure parameters of (Pr1−xYbx)2Zr2O7 samples prepared at 1400 °C/3 h demonstrate a tight correlation with their catalytic activity towards propane cracking. The progressive replacement of Pr3+ with Yb3+ cations gives rise to an increase in the catalytic activity. A mechanism of the catalytic cracking of propane is proposed, which considers the geometrical match between the metal–oxygen (Pr–O, Yb–O, and Zr–O) bond lengths within the active sites and the size of adsorbed propane molecule to be the decisive factor governing the reaction route.

In Situ Neutron Diffraction of Zn-MOF-74 Reveals Nanoconfinement-Induced Effects on Adsorbed Propene.

Even though confinement was identified as a common element of selective catalysis and simulations predicted enhanced properties of adsorbates within microporous materials, experimental results on the characterization of the adsorbed phase are still rare. In this study, we provide experimental evidence of the increase of propene density in the channels of Zn-MOF-74 by 16(2)% compared to the liquid phase. The ordered propene molecules adsorbed within the pores of the MOF have been localized by in situ neutron powder diffraction, and the results are supported by adsorption studies. The formation of a second adsorbate layer, paired with nanoconfinement-induced short intermolecular distances, causes the efficient packing of the propene molecules and results in an increase of olefin density.

Deep oxidation of propane over PtIr/TiO2 bimetallic catalysts: Mechanistic investigation of promoting roles of Ir species

The catalytic deep oxidation of light alkanes is challenging due to the inert nature of the light alkanes. In this work, bimetallic PtIr/TiO2 catalysts with different Pt/Ir ratios were prepared and tested for the deep oxidation of propane. The reaction rate was much improved by the addition of Ir in the catalyst, and the highest turnover frequency (0.031 s−1 at 200 °C) was obtained on a catalyst with a Pt/Ir molar ratio of 3 (3Pt1Ir/TiO2) catalyst, which was 2-fold higher than that on the pristine Pt/TiO2 (0.014 s−1). The addition of Ir in the Pt/TiO2 resulted in stabilized metallic Pt0 under the reaction condition, as well as improved oxygen adsorption capacity, which promoted the adsorption/activation of propane and oxygen molecules. Moreover, detailed kinetics revealed that the reaction pathway switched from competitive adsorption of propane and oxygen on the Pt atoms to non-competitive adsorption of propane on Pt and oxygen on Ir, which thus provided new insights on the design of highly effective catalysts for deep oxidation of volatile organic compounds.

DFT Studies of the Adsorption of Propane and Propene on Metallic Surfaces in Ag/ZrO2 Catalysts as a Model for Catalytic Combustion Reactions of Light Hydrocarbons

Molecular modelling studies were carried out at the DFT level of the adsorption of propane and propene on Ag surfaces as a model of the interaction of light hydrocarbons with Ag/ZrO2 catalysts for catalytic combustion reactions. It was found that the most stable mode of adsorption of propene through its π system on Ag atom has energies consistent with chemisorption and generates an elongation of the C1=C2 bond, which would explain the increase in the activity of the catalysts as a function of its metallic charge. The results obtained from the DFT calculations explain the different types of interactions between propene and propane with the metallic surface. The propene is chemisorbed on the Ag surface, distorting its bonds and generating its activation. This would imply that a higher metallic charge in the catalyst would increase the number of active sites in which this activation occurs, generating a higher activity. In addition, with the addition of O, the binding energy between the propene and the metal surface increased. On the other hand, the presence of a metallic surface is not enough for the activation of the propane molecule. This would explain why, by increasing the amount of metal in the catalyst, the activity for the combustion of propane is practically not affected.

Ultralight FeSiAl micro-flake flying with propylene to favor fast growth of carbon nanotube arrays at 99 % high-efficient conversion

The efficiency of catalyst-gas contact and the selectivity of catalyzing carbon source cracking determine the yield of highly oriented carbon nanotube arrays (CNTAs). Herein, the flying FeSiAl (FSA) micro sheets were in full contact with propylene (C3H6), effectively catalyzing propylene gas cracking with an astonishing 99 % carbon conversion rate. The propylene with more carbon atoms and high safety grew carbon nanotube arrays faster. The growth kinetics of the CNTAs were studied, and the apparent activation energy of the CNTAs was 49.04 kJ/mol. This indicated that there were two diffusion modes: the surface diffusion of the catalyst and the step-edge diffusion of the graphene-catalyst interface. The well-dispersed linear CNTAs (1D) and a point-like carbon black (0D) conductive agent form a 1D/0D conductive network, which was used as a conductive additive for lithium/fluorocarbon (CFx) primary cells. Effective electron conduction improved the rate performance of the battery, which was increased from 1229.22 Wh/kg at 2 C to 1358.35 Wh/kg at 4 C. The high catalytic efficiency of propylene molecules with high carbon content and FeSiAl (FSA) alloy provides a new method for large-scale and efficient production of CNTAs. High-orientation CNTAs have potential application prospects in the field of energy storage.

Electrochemical synthesis of propylene from carbon dioxide on copper nanocrystals

The conversion of carbon dioxide to value-added products using renewable electricity would potentially help to address current climate concerns. The electrochemical reduction of carbon dioxide to propylene, a critical feedstock, requires multiple C–C coupling steps with the transfer of 18 electrons per propylene molecule, and hence is kinetically sluggish. Here we present the electrosynthesis of propylene from carbon dioxide on copper nanocrystals with a peak geometric current density of −5.5 mA cm−2. The metallic copper nanocrystals formed from CuCl precursor present preponderant Cu(100) and Cu(111) facets, likely to favour the adsorption of key *C1 and *C2 intermediates. Strikingly, the production rate of propylene drops substantially when carbon monoxide is used as the reactant. From the electrochemical reduction of isotope-labelled carbon dioxide mixed with carbon monoxide, we infer that the key step for propylene formation is probably the coupling between adsorbed/molecular carbon dioxide or carboxyl with the *C2 intermediates that are involved in the ethylene pathway.

The microwave spectra and molecular structures of (Z)-1-chloro-3,3,3-trifluoropropene and its gas-phase heterodimer with the argon atom

The microwave spectra of (Z)-1-chloro-3,3,3-trifluoropropene and its gas-phase heterodimer with the argon atom in the 5.6 to 18.1 GHz frequency range are first observed and assigned using broadband, chirped pulse, Fourier transform microwave (FTMW) spectroscopy. Subsequent analysis of higher-resolution spectra obtained between 5 and 21 GHz with a narrowband, Balle-Flygare FTMW instrument provides spectroscopic constants, including nuclear quadrupole coupling constants, for five isotopologues of the propene molecule and two isotopologues of the complex with argon. Structural parameters obtained from these spectra show the existence of an intramolecular hydrogen bond between one of the fluorine atoms of the trifluoromethyl group and the hydrogen atom on the adjacent carbon atom. No evidence is seen for internal rotation of the trifluoromethyl group. The location of the argon atom in the heterodimer is consistent with the expectation that it will be positioned so to interact with the greatest number of heavy atoms, and in particular, the polarizable chlorine atom.

Boosting Propane Dehydrogenation by the Regioselective Distribution of Subnanometric CoO Clusters in MFI Zeolite Nanosheets.

Direct dehydrogenation of propane (PDH) has already been implemented worldwide in industrial processes to produce value-added propylene. The discovery of earth-abundant and environmentally friendly metal with high activity in C-H cleavage is of great importance. Co species encapsulated within zeolite are highly efficient for catalyzing direct dehydrogenation. However, exploring a promising Co catalyst remains a nontrivial target. Direct control of the regioselective distribution of Co species in the zeolite framework through altering their crystal morphology gives opportunities to modify the metallic Lewis acidic features, thus providing an active and appealing catalyst. Herein, we achieved the regioselective localization of highly active subnanometric CoO clusters in straight channels of siliceous MFI zeolite nanosheets with controllable thickness and aspect ratio. The subnanometric CoO species were identified by different types of spectroscopies, probe measurements, and density functional theory calculations, as the coordination site for the electron-donating propane molecules. The catalyst showed promising catalytic activity for the industrially important PDH with propane conversion of 41.8% and propylene selectivity higher than 95% and was durable during 10 successive regeneration cycles. These findings highlight a green and facile method to synthesize metal-containing zeolitic materials with regioselective metal distribution and also to open up a future perspectives for designing advanced catalysts with integrated advantages of the zeolitic matrix and metal structures.

Establishing the accuracy of position-specific carbon isotope analysis of propane by GC-pyrolysis-GC-IRMS.

Position-specific (PS) δ13 C values of propane have proven their ability to provide valuable information on the evolution history of natural gases. Two major approaches to measure PS δ13 C values of propane are isotopic 13 C nuclear magnetic resonance (NMR) and gas chromatography-pyrolysis-gas chromatography-isotope ratio mass spectrometry (GC-Py-GC-IRMS). Measurement accuracy of the isotopic 13 C NMR has been verified, but the requirements of large sample size and long experimental time limit its applications. GC-Py-GC-IRMS is a more versatile method with a small sample size, but its accuracy has not been demonstrated. We measured the PS δ13 C values of propane from nine natural gases using both 13 C NMR and GC-Py-GC-IRMS, then evaluated the accuracy of the GC-Py-GC-IRMS method. The results show that large carbon isotope fractionations occurred for both terminal and central carbons within propane during pyrolysis. The isotope fractionations during the pyrolysis are reproducible at optimum conditions, but vary between the two GC-Py-GC-IRMS systems tested, affected by experimental conditions (e.g., pyrolysis temperature, flow rate, and reactor conditions). It is necessary to evaluate and calibrate each GC-Py-GC-IRMS system using propane gases with accurately determined PS δ13 C values. This study also highlights a need for PS isotope standards for propane and other molecules (e.g., butane and acetic acid).

Insights into the Absorption of Hydrocarbon Gases in Phosphorus-Containing Ionic Liquids.

The solubility of ethane, ethylene, propane, and propylene was measured in two phosphorus-containing ionic liquids, trihexyltetradecylphosphonium bis(2,4,4-trimethylpentyl)phosphinate, [P6,6,6,14][DiOP], and 1-butyl-3-methylimidazolium dimethylphosphate, [C4C1Im][DMP], using an isochoric saturation method. The ionic liquid [C4C1Im][DMP] absorbed between 1 and 20 molecules of gas per 1000 ion pairs, at 313 K and 0.1 MPa, while [P6,6,6,14][DiOP] absorbed up to 169 molecules of propane per 1000 ion pairs under the same conditions. [C4C1Im][DMP] had a higher capacity to absorb olefins than paraffins, while the opposite was true for [P6,6,6,14][DiOP], with the former being slightly more selective than the later. From the analysis of the thermodynamic properties of solvation, we concluded that in both ionic liquids and for all of the studied gases the solvation is ruled by the entropy, even if its contribution is unfavorable. These results, together with density measurements, 2D NMR studies, and self-diffusion coefficients suggest that the gases' solubility is ruled mostly by nonspecific interactions with the ionic liquids and that the looser ion packing in [P6,6,6,14][DiOP] makes it easier to accommodate the gases compared to [C4C1Im][DMP].

Features of the Catalytic Cracking of Propane with a Step-Wise Change PrxYb2−xZr2O7

In this paper, the features of catalytic cracking of propane with a step-wise change in the composition of the catalyst from Pr2Zr2O7 to Yb2Zr2O7 were considered. For the research, samples of catalysts Pr2Zr2O7, (Pr0.75Yb0.25)2Zr2O7, (Pr0.5Yb0.5)2Zr2O7, (Pr0.25Yb0.75)2Zr2O7 and Yb2Zr2O7 were synthesized and analyzed. Analysis of the results from catalytic experiments showed that for the catalyst (Pr0.25Yb0.75)2Zr2O7, at a temperature of 700 °C, the conversion of propane reaches values of 100%, but for Yb2Zr2O7, this indicator decreases to 84%. The selectivity for ethylene is consistently reduced from 85% to 28% in several catalysts (Pr0.75Yb0.25)2Zr2O7 &gt; Pr2Zr2O7 &gt; (Pr0.5Yb0.5)2Zr2O7 &gt;(Pr0.25Yb0.75)2Zr2O7 &gt; Yb2Zr2O7. An increase in the number of surface adsorption centers leads to a predominant rupture of the C–C bond in the propane molecule with the formation of ethylene. When ytterbium ions are introduced into the catalyst, the amount of ethylene in the reaction products decreases, but the selectivity for propylene increases in the series Pr2Zr2O7 &lt; (Pr0.75Yb0.25)2Zr2O7 &lt; (Pr0.5Yb0.5)2Zr2O7 &lt; Yb2Zr2O7 &lt; (Pr0.25Yb0.75)2Zr2O7, which is associated with a decrease in the binding energy of carbon atoms in propane with the catalytic center during adsorption.

Study of adsorption of propane and propylene on CHA zeolite in different Si/Al ratios using molecular dynamics simulation

The separation of propane and propylene mixture is one of the most demanding processes because of the similarity in molecular sizes and chemical properties. In this work, the adsorption of propane and propylene molecules in both pure and mixed forms on Chabazite (CHA) zeolite with different aluminosilicate ratios were investigated using molecular dynamics simulation. The COMPASS force field was used to simulate the adsorption isotherms, and the simulated isotherms were modeled using Langmuir, Toth, and Sips models. Using the Van't Hoff equation, Henry's constant was obtained for different temperatures. Also, the isosteric adsorption heat was acquired using the Clausius-Clapeyron equation and compared with isotherm model results. The adsorption heat at zero loadings for propane and propylene was obtained as −33.28 and − 33.73 kJ/mol. Then, using Si-CHA zeolite, the adsorption isotherm of the propane-propylene mixture was investigated, and the impact of the presence of Na+, K+, and Ca2+ cations with Si-CHA on propylene adsorption was studied. Since the ionic radius of the K+ cation was larger than the ionic radius of Na+ and Ca2+ and caused the blocking of the adsorbed positions, therefore, fewer propylene molecules were adsorbed by K+ in comparison with other two cations Na+ and Ca2+.