Abstract The thermocatalytic conversion of carbon dioxide (CO 2 ) into valuable hydrocarbons presents a promising solution for mitigating anthropogenic CO emissions while producing drop‐in replacements fossil‐derived products. Among the two tandem mechanisms direct hydrogenation , methanol synthesis coupled with to hydrocarbon (MTH) reaction offers an improvement over reverse water‐gas shift Fischer‐Tropsch (RWGS‐FTS), as it is not limited by Anderson‐Schulz‐Flory distribution and yields...

Identifying the descriptors for synergistic catalytic activity of bifunctional oxide-zeolite catalysts constitutes a formidable challenge in realizing potential tandem hydrogenation CO2 to hydrocarbons (HC) sustainable fuel production. Herein, we combined CH3OH synthesis from and H2 on In2O3 methanol-to-hydrocarbons (MTH) conversion HZSM-5 discerned by leveraging distance-dependent reactivity admixtures. We modulated distance between redox sites acid milliscale (∼10 mm) microscale (∼300 μm)...

To alleviate detrimental effects associated with anthropogenic emissions, the use of CO2 and H2 as feedstocks for their conversion to dimethyl ether (DME) tandem catalysts is an attractive sustainable route. First, we investigated, first time, catalytic activity bifunctional admixtures Cu-ZnO-ZrO2 (CZZ) a silicoaluminophosphate, SAPO-34, hydrogenation DME, optimized reactivity emphasis on identifying optimum synthesis conditions CZZ including Cu:Zn:Zr molar ratio, ageing calcination...

Abstract We demonstrate a novel approach of utilizing methanol (CH 3 OH) in dual role for (1) the methanolysis polyethylene terephthalate (PET) to form dimethyl (DMT) at near‐quantitative yields (~97 %) and (2) serving as an situ H 2 source catalytic transfer hydrogenolysis (CTH) DMT p‐xylene (PX, ~63 % 240 °C 16 h) on reducible ZnZrO x supported Cu catalyst (i.e., Cu/ZnZrO ). Pre‐ post‐reaction surface bulk characterization, along with density functional theory (DFT) computations, explicate...

The role of the Brønsted acid sites (BAS) strength chabazite (CHA) framework on olefin selectivity during methanol-to-olefin (MTO) and tandem CO2 hydrogenation was investigated over an aluminosilicate, SSZ-13 a silicoaluminophospate, SAPO-34 their bifunctional admixtures with In2O3. During MTO, yielded primarily olefins (cumulative ~60% ~90%, respectively at cumulative turn-over number, TON 500). Interestingly, interpellet admixture In2O3/SSZ-13 (distance between redox BAS 260-900 µm))...

We demonstrate that the exchange of zeolitic Brønsted acid sites (BAS) with cations from metal-oxides plays a pivotal role in propagation hydrocarbon pools (HCP) during CO2 hydrogenation. estimated likelihood cationic species migration different oxides-In2O3, ZnZrOx, Cr2O3 and their BAS by computing metal vacancy formation energies. Accordingly, we integrated SAPO-34 at nanoscale proximity (~1400 nm), to probe propensity BAS. To assess influence ion-exchange on HCP, measured...

We demonstrate a novel approach of utilizing methanol (CH3OH) for both the methanolysis polyethylene terephthalate (PET) to form dimethyl (DMT) at near-quantitative yields (~97%) and catalytic transfer hydrogenolysis (CTH) DMT p-xylene (PX, ~63% 240 °C 16 h) on reducible ZnZrOx supported Cu catalyst (i.e., Cu/ZnZrOx). Pre- post-reaction surface bulk characterization, along with density functional theory (DFT) computations, explicate role metal-support interface Cu/ZnZrOx in providing active...

Bimetallic nanocatalysts have been gaining huge research attention in the heterogeneous catalysis community recently owing to their tunable properties and multifunctional characteristics. In this work, we fabricated a bimetallic core-shell nanocomposite catalyst by employing mussel-inspired strategy for immobilizing gold nanoparticles (AuNP) on surface of nickel (NiNP). NiNPs obtained from reduction Ni(ii) were first coated with polydopamine provide anchoring sites towards robust...

Probing the interaction between different active sites and transfer of reaction intermediates in bifunctional catalysts for tandem hydrogenation CO2 is crucial optimal catalyst design that maximize synergy to achieve high rates product selectivity. Herein, thermocatalytic conversion hydrocarbon (HC) via a methanol (CH3OH) intermediate was investigated by modulating placement In2O3 HZSM-5 admixtures at temperatures 350 450 °C 500 psig, probe key factors drive these systems. Analysis CH3OH...

Abstract We demonstrate a novel approach of utilizing methanol (CH 3 OH) in dual role for (1) the methanolysis polyethylene terephthalate (PET) to form dimethyl (DMT) at near‐quantitative yields (~97 %) and (2) serving as an situ H 2 source catalytic transfer hydrogenolysis (CTH) DMT p‐xylene (PX, ~63 % 240 °C 16 h) on reducible ZnZrO x supported Cu catalyst (i.e., Cu/ZnZrO ). Pre‐ post‐reaction surface bulk characterization, along with density functional theory (DFT) computations, explicate...

Widespread plastic pollution has led to an environmental crisis, motivating new and effective methods for recycling upcycling “end-of-use” plastics. In this review, we highlight recent advances in chemical pathways, namely, hydroconversion, pyrolysis, solvent treatment the deconstruction valorization of post-consumer We design supported metal catalysts (Pt, Ru, Zr), hydroconversion plastics, especially polyolefins (PO) polyesters. deduce mechanistic insights by comparing contrasting small...

In 2022, the International agency for research on cancer report 19.3 million new cases globally with 10.0 deaths due to this terrifying disease. Natural products contain a substantial number of anti-cancer agents, thus playing relevant role in therapy now day. Citronellol, Linalool, and Geraniol are used treatment cancer. geraniol essential oil that comes from plants. The study aims analyze reactivity structural properties which have properties. This is help explain stability. Calculation...

Abstract: In this paper we worked on a theoretical study of Ethylene glycol and styrene Which is based density functional theory, implement in computational program SIESTA with use general gradient approximation (GGA) Perdew, Burke Emzerhof (PBE) scheme for an account exchange co-relation effect to obtain state , projected charge density. Keywords: Density SIESTA, .Projected ,charge .