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At least 343 records · Page 19

Hierarchical Multi-agent Large Language Model Reasoning for Autonomous Heterogeneous Catalyst Discovery

Artificial intelligence is reshaping scientific exploration, but most methods automate procedural tasks without engaging in scientific reasoning, limiting autonomy in discovery. We demonstrate that hierarchical agentic large language model reasoning can efficiently drive simulation and scientific exploration. Across two chemical applications, CO adsorption on Cu surface transition metal adatoms and on M–N–C catalysts, reasoning-guided exploration reduces required atomistic simulations by up to 90% relative to heuristic or random selection. Comparisons across single-agent, multi-agent, and stochastic baselines show that hierarchical strategies yield more coherent and information-efficient search trajectories. Reasoning traces reveal chemically grounded decisions that cannot be explained by semantic bias or stochastic sampling. We realize these agentic reasoning strategies in Materials Agents for Simulation and Theory in Electronic-structure Reasoning (MASTER), a multimodal system that translates natural language into density functional theory workflows. Altogether, multi-agent collaboration accelerates heterogeneous catalyst discovery and marks a step toward more autonomous, reasoning-guided scientific exploration.

30 DIRECT ENERGY CONVERSION↗

Influence of 1-Butene Adsorption on the Dimerization Activity of Single Metal Cations on UiO-66 Nodes

Grafting metal cations to missing linker defect sites in zirconium-based metal–organic frameworks, such as UiO-66, produces a uniquely well-defined and homotopic catalytically active site. We present here the synthesis and characterization of a group of UiO-66-supported metal catalysts, M-UiO-66 (M = Ni, Co, Cu, and Cr), for the catalytic dimerization of alkenes. The hydrogen–deuterium exchange via deuterium oxide adsorption followed by infrared spectroscopy showed that the last molecular water ligand desorbs from the sites after evacuation at 300 °C leading to M(OH)-UiO-66 structures. Adsorption of 1-butene is studied using calorimetry and density functional theory techniques to characterize the interactions of the alkene with metal cation sites that are found active for alkene oligomerization. For the most active Ni-UiO-66, the removal of molecular water from the active site significantly increases the 1-butene adsorption enthalpy and almost doubles the catalytic activity for 1-butene dimerization in comparison to the presence of water ligands. Other M-UiO-66 (M = Co, Cu, and Cr) exhibit 1–3 orders of magnitude lower catalytic activities compared to Ni-UiO-66. The catalytic activities correlate linearly with the Gibbs free energy of 1-butene adsorption. Furthermore, density functional theory calculations probing the Cossee–Arlman mechanism for all metals support the differences in activity, providing a molecular level understanding of the metal site as the active center for 1-butene dimerization.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

CO 2 electro-reduction on Cu 3 P: Role of Cu(I) oxidation state and surface facet structure in C 1 -formate production and H 2 selectivity

We report the catalytic activity and mechanism of copper(I) phosphide, Cu 3 P, with predominant [00Ι] facet exposure for the electrochemical reduction of CO 2 (CO 2 RR) to formic acid. Crystalline nanosheets of this compound that show a preferential [00Ι] facet orientation exhibit undiminished CO 2 RR activity after 16 hours with full retention of crystal structure and surface chemical speciation and no detectable corrosion. In contrast to the range of products formed on Cu metal, CuO, and Cu 2 O, the CO 2 RR on Cu 3 P [00Ι] produces mainly hydrogen and formate as the sole carbon product in KHCO 3 electrolyte. Analysis of the Cu 3 P [00Ι] facet by HAADF-STEM was used to determine the surface lattice structure, while both XPS and Auger spectroscopies were used to determine the surface chemical speciation from the kinetic energies of ionized electrons. The presented analysis identifies isolated trigonal CuP 3 sites on the Cu 3 P[00Ι]-Cu 3 P 3 terminated surface and the Cu(I) oxidation state as precursor to the active catalyst. The CO 2 RR selectivity to formate and the higher turnover rate for H 2 production on the [00Ι] facet allows a structure-activity analysis and chemical mechanism to be proposed. Formation of a surface hydride at isolated *H-CuP 3 sites is proposed as the catalytic site in forming both H 2 and formate, while the long Cu—Cu separation retards forming C-C coupling products. In conclusion, these results disprove previously published claims of Cu(I) oxidation state as a sufficient criterion to promote CO 2 RR to C 2+ products, show that stronger bonded hydrides, *H-CuP 3 on Cu 3 P, favor production of the C1 product formate over all other carbon products, and predict that stronger formate binding (bidentate) is needed for CO 2 RR currents to compete with H 2 production.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Vertically Aligned Carbon Nanotubes Grown on Copper Foil as Electrodes for Electrochemical Double Layer Capacitors

This study reports a binder-free, catalyst-free method for fabricating vertically aligned carbon nanotubes (VACNTs) directly on copper (Cu) foil using plasma-enhanced chemical vapor deposition (PECVD) for electrochemical double-layer capacitor (EDLC) applications. This approach eliminates the need for catalyst layers, polymeric binders, or substrate pre-treatments, simplifying electrode design and enhancing electrical integration. The resulting VACNTs form a dense, uniform, and porous array with strong adhesion to the Cu substrate, minimizing contact resistance and improving conductivity. Electrochemical analysis shows gravimetric specific capacitance (C grav ) and areal specific capacitance (C areal ) of 8 F g −1 and 3.5 mF cm −2 at a scan rate of 5 mV/s, with low equivalent series resistance (3.70 Ω) and charge transfer resistance (0.48 Ω), enabling efficient electron transport and rapid ion diffusion. The electrode demonstrates excellent rate capability and retains 92% of its initial specific capacitance after 3000 charge–discharge cycles, indicating strong cycling stability. These results demonstrate the potential of directly grown VACNT-based electrodes for high-performance EDLCs, particularly in applications requiring rapid charge–discharge cycles and sustained energy delivery.

25 ENERGY STORAGE↗

Enhanced stability of Fe-modified CuO-ZnO-ZrO 2 -Al 2 O 3 /HZSM-5 bifunctional catalysts for dimethyl ether synthesis from CO 2 hydrogenation

In this report a series of iron (Fe) modified CuO-ZnO-ZrO 2 -Al 2 O 3 (CZZA) catalysts, with various Fe loadings, were prepared using a co-precipitation method. A bifunctional catalyst, consisting of Fe-modified CZZA and HZSM-5, was studied for dimethyl ether (DME) synthesis via CO 2 hydrogenation. The effects of Fe loading, reaction temperature, reaction pressure, space velocity, and concentrations of precursor for the synthesis of the Fe-modified CZZA catalyst on the catalytic activity of DME synthesis were investigated. Long-term stability tests showed that Fe modification of the CZZA catalyst improved the catalyst stability for DME synthesis via CO 2 hydrogenation. The activity loss, in terms of DME yield, was significantly reduced from 4.2% to 1.4% in a 100 h run of reaction, when the Fe loading amount was 0.5 (molar ratio of Fe to Cu). An analysis of hydrogen temperature programmed reduction revealed that the introduction of Fe improved the reducibility of the catalysts, due to assisted adsorption of H 2 on iron oxide. The good stability of Fe-modified CZZA catalysts in the DME formation was most likely attributed to oxygen spillover that was introduced by the addition of iron oxide. This could have inhibited the oxidation of the Cu surface and enhanced the thermal stability of copper during long-term reactions.

42 ENGINEERING↗

Investigation of Cu Species in Dealuminated Beta Zeolite Studied by Operando Closed-Cell Gas Reaction STEM

Direct conversion of ethanol to C3+ olefins is an attractive pathway to produce sustainable aviation fuels [1]. We recently reported a copper-containing catalyst supported on dealuminated (DeAl) beta zeolite that is capable of catalyzing cascade ethanol to olefins reactions with high olefins selectivity (88% C3+ olefin selectivity at 100% ethanol conversion). However, one of the deactivation mechanisms of the catalyst is copper sintering [2]. It was found that copper agglomerates can be redispersed through a simple oxidative treatment. To better understand the kinetics and process conditions conducive to redispersion, we studied the atmosphere and temperature dependent Cu species in Cu/DeAl-Beta catalyst under conditions matching those of the working catalyst.

beta zeolite↗

Exploring the Impact of Active Site Structure on the Conversion of Methane to Methanol in Cu‐Exchanged Zeolites

Abstract In the past, Cu‐oxo or ‐hydroxy clusters hosted in zeolites have been suggested to enable the selective conversion of methane to methanol, but the impact of the active site's stoichiometry and structure on methanol production is still poorly understood. Herein, we apply theoretical modeling in conjunction with experiments to study the impact of these two factors on partial methane oxidation in the Cu‐exchanged zeolite SSZ‐13. Phase diagrams developed from first‐principles suggest that Cu‐hydroxy or Cu‐oxo dimers are stabilized when O 2 or N 2 O are used to activate the catalyst, respectively. We confirm these predictions experimentally and determine that in a stepwise conversion process, Cu‐oxo dimers can convert twice as much methane to methanol compared to Cu‐hydroxyl dimers. Our theoretical models rationalize how Cu‐di‐oxo dimers can convert up to two methane molecules to methanol, while Cu‐di‐hydroxyl dimers can convert only one methane molecule to methanol per catalytic cycle. These findings imply that in Cu clusters, at least one oxo group or two hydroxyl groups are needed to convert one methane molecule to methanol per cycle. This simple structure–activity relationship allows to intuitively understand the potential of small oxygenated or hydroxylated transition metal clusters to convert methane to methanol.

Chemistry↗

The Surface Chemistry of Methanol on Cu 3 Pd(111): Effects of Metal Alloying and Reaction with Hydrogen

Synchrotron-based ambient-pressure X-ray photoelectron spectroscopy (AP-XPS) was used to study the adsorption and surface chemistry of methanol on a Cu 3 Pd(111) model surface. The composition and morphological properties of the pristine Cu 3 Pd(111) substrate were analyzed using a combination of low-energy electron diffraction (LEED), scanning tunneling microscopy (STM), and low-energy ion scattering (LEIS). The results of ion scattering showed segregation of Pd toward the surface, with a Pd/Cu ratio close to 0.5, a larger value than the ratio of 0.33 expected for a Cu 3 Pd bimetallic structure. The surface of the alloy exhibited a good LEED pattern with three-fold long-range periodicities. In STM, clusters of palladium with hexagonal arrays and Pd- Pd distances of 2.7-2.8 Å were detected. Bonding to copper perturbed the electronic properties of the atoms in the Pd clusters, shifting their 4d states toward higher binding energy with respect to the Fermi level. Further, the valence band spectrum of Cu 3 Pd(111) exhibited a line shape that was very different from those displayed by Cu(111) or Pd(111). At low pressures, the adsorption of methanol on Cu 3 Pd(111) at 300 K mainly produced CH 3 O, CO and CH x species. AP-XPS showed that most Pd atoms in the surface of the Cu 3 Pd(111) alloy interacted with the decomposition products of methanol. No significant changes were observed in the core levels of copper upon the adsorption and dissociation of methanol, suggesting that the molecule mainly interacted with Pd sites of the alloy. Reaction with hydrogen led to fast removal of CH x , C and PdC x species from Cu 3 Pd(111) at moderate (< 450 K) temperatures and prevented a CH x → C transformation. If the stability of adsorbed CH 3 O is used as a descriptor for the hydrogenation of CO 2 to methanol, Cu 3 Pd should be a much better catalyst than monometallic palladium. This may be a consequence of electronic and ensemble effects in the alloy that moderate the reactivity of Pd sites.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Direct 2,3-Butanediol Conversion to Butene-Rich C 3+ Olefins over Copper-Modified 2D Pillared MFI: Consequence of Reduced Diffusion Length

2,3-Butanediol (2,3-BDO), a critical C 4 platform chemical derived from biomass, syngas, or CO 2 , can be converted to C 3+ olefins, serving as important renewable feedstocks for producing sustainable aviation fuels to decarbonize the hard-to-electrify air transportation sector. Herein, we report a bifunctional Cu-modified diffusion-free 2D pillared MFI catalyst (Cu/PMFI) which can selectively catalyze 2,3-BDO conversion to butene-rich C 3+ olefins (95% selectivity at 97% conversion, 523 K). 2,3-BDO conversion to butenes over Cu/PMFI primarily occurs via methyl ethyl ketone intermediate while 2-methyl propanal is also observed as another minor dehydration product that leads to butene formation. In comparison with a control mesoporous Cu/ZSM-5 sample prepared by the postsynthetic approach, Cu/PMFI shows favorable C 3+ olefin selectivity (95% over Cu/PMFI vs 80% over Cu/ZSM-5 at ~5.1 h TOS). The coke formation over Cu/PMFI is dramatically suppressed by >50% in contrast to Cu/ZSM-5 in 90 h 2,3-BDO conversion due to the reduced diffusion length. Cu/PMFI also favors butene formation and minimizes nonbutene C 3+ olefins by inhibiting the downstream oligomerization and cracking reactions. This study highlights the usefulness of the diffusion-free 2D PMFI materials in catalytic conversion of biomass-derived platform molecules and the significance of diffusion impact on catalyst coke formation and product distributions.

2,3-butanediol↗

Methods of using multi-ligand metal complexes to perform oxidative catalytic pretreatment of lignocellulosic biomass

A homogeneous catalyst is provided comprising one or more metals; and at least two metal coordinating ligands wherein the homogeneous catalyst is a multi-ligand metal complex adapted for use with an oxidant in an oxidation reaction to catalytically pretreat lignocellulosic biomass. In one embodiment, the homogenous catalyst is copper (II) 2, 2′ bipyridine ethylenediamine (Cu(bpy)en). Related methods are also disclosed.

Hodge, David B.↗

Catalytic Upgrading of Ethanol to C8+ Distillate Range Ethers via Guerbet Coupling and Etherification

Guerbet coupling followed by etherification is a two step process for conversion of ethanol into distillate range molecules. This involves first alcohol oligomerization, followed by acid-catalyzed dehydration. As we will show in this presentation, ethanol can be converted to higher linear and α-branched alcohols by C-C coupling reactions (ethanol oligomerization) as well as to high molecular weight esters by C-O coupling reactions with Cu/MgxAlOy (CuHT) catalysts. Alcohols may be converted to ethers via bimolecular dehydration in a subsequent step. We have identified more than 160 number of species in the products including alcohols, esters, aldehydes, ketonces, and olefins. Alcohols range from C4 to C10. Both alcohols and esters follow a Schulz-Flory chain growth model. We show the relationship between the catalyst properties (BET surface area, acid and base site count and Cu loading and synthesis method) and the performance in the reactions. We also show that physical mixtures of CuHT and HT can have similar product selectivity of low loading CuHT catalysts. The selectivity towards diesel fuel precursor compounds (hereafter ‘DFPC’) increased with conversion until reaching a plateau at high ethanol conversion (~70%). Alcohol selectivity follows a Schultz-Flory distribution at all studied conversions, and that adsorbed ethanol-derived species may undergo surface oligomerization into 1-butanol and higher alcohols before desorbing in a chain-growth mechanism. Zeolite catalysts convert the C4+ alcohols into C8+ ethers in both batch and continuous flow reactors. Selectivities of up to 80% to C8+ ethers at around 70% conversion using a single pass continuous flow system are able to be achieved. The final product feedstocks obtained from etherification have been used in technoeconomic (TEA) and lifecycle analysis (LCA), which indicate a reduction in greenhouse gas (GHG) emissions of 50% relative to conventional diesel. These final feedstocks are undergoing engine testing to elucidate the physiochemical properties and will be compared to diesel #2 ASTM standards as a reference and will serve as a basis to improve the final bio-diesel blendstocks from etherification.

Huber, George↗

Catalytic upgrading of ethanol to C8+ distillate range ethers via Guerbet coupling and etherification

In this presentation we describe the catalytic approaches for conversion of ethanol into diesel fuel ethers. This involves first alcohol oligomerization, followed by acid-catalyzed dehydration. As we will show in this presentation, ethanol can be converted to higher linear and α-branched alcohols by C-C coupling reactions (ethanol oligomerization) as well as to high molecular weight esters by C-O coupling reactions with Cu/MgxAlOy (CuHT) catalysts. Alcohols may be converted to ethers via bimolecular dehydration in a subsequent step. We have identified more than 160 number of species in the products including alcohols, esters, aldehydes, ketones, and olefins. Alcohols range from C4 to C10. Both alcohols and esters follow a Schulz-Flory chain growth model. We show the relationship between the catalyst properties (BET surface area, acid and base site count and Cu loading and synthesis method) and the performance in the reactions. We also show that physical mixtures of CuHT and HT can have similar product selectivity of low loading CuHT catalysts. The selectivity towards diesel fuel precursor compounds (hereafter ‘DFPC’) increased with conversion until reaching a plateau at high ethanol conversion (~70%). Alcohol selectivity follows a Schultz-Flory distribution at all studied conversions, and that adsorbed ethanol-derived species may undergo surface oligomerization into 1-butanol and higher alcohols before desorbing in a chain-growth mechanism. Zeolite catalysts convert the C4+ alcohols into C8+ ethers in both batch and continuous flow reactors. Selectivities of up to 80% to C8+ ethers at around 70% conversion using a single pass continuous flow system are achieved. The final product feedstocks obtained from etherification have been used in technoeconomic (TEA) and lifecycle analysis (LCA), which indicate a reduction in greenhouse gas (GHG) emissions of 50% relative to conventional diesel and diesel fuel prices that are lower than biodiesel. These final feedstocks are undergoing engine testing to elucidate the physiochemical properties and compare well to diesel #2 ASTM standards.

Huber, George↗

Shape-Controlled Synthesis of Copper Nanocrystals for Plasmonic, Biomedical, and Electrocatalytic Applications

As a metal that can occur in nature in the elemental form, copper (Cu) has been used by humans since ca. 8000 BC. With most properties matching those of Ag and Au, Cu has played a more significant role in commercial applications owing to its much higher (the 25th among all elements) abundance in Earth’s crust and thus more affordable price. In addition to its common use as a conductor of heat and electricity, it is a constituent of various metal alloys for hardware, coins, strain gauges, and thermocouples. Bulk Cu is also widely utilized as a building material. When downsized to the nanoscale, Cu and Cu-based structures have found widespread use in applications ranging from electronics to optoelectronics, plasmonics, catalysis, sensing, and biomedicine. Besides Ag and Au, for example, Cu is another metal known for its localized surface plasmon resonance (LSPR) in the visible and near-infrared regions when prepared as nanocrystals. As a potential replacement for indium–tin oxide (ITO) films, polymer coatings containing Cu nanowires are strong candidates for the fabrication of transparent and flexible electrodes key to touchscreen display and related applications. The commercial catalysts for water–gas shift and gas detoxification reactions are also based on Cu nanoparticles. Most recently, Cu nanocrystals have attracted considerable interest for their superior selectivity toward hydrocarbons and multicarbon species during the electrochemical reduction of CO 2 . The success of all these applications critically depends on our ability to control the shape and surface structure of the nanocrystals. Relative to Ag and Au, it is more challenging to generate Cu-based nanocrystals using colloidal methods due to its lower reduction potential and greater vulnerability to oxidation. Here, in this account, we discuss recent progress in the colloidal synthesis of Cu nanocrystals with controlled shapes for plasmonic, biomedical, and catalytic applications. With glucose serving as a reducing agent, Cu nanocrystals bearing a twinned or single-crystal structure can be synthesized using an aqueous system with the assistance of hexadecylamine (HDA). In this synthetic protocol, HDA not only passivates the surface to protect the nanocrystals from oxidation but also manipulates the reduction kinetics of Cu(II) precursor through coordination and an increase of solution pH. Typical products include nanocubes and penta-twinned nanowires whose surfaces are dominated by {100} facets. When seeds produced either in situ or ex situ are introduced, Cu-based nanocrystals featuring a singly twinned, core–shell, or Janus structure can be readily synthesized. Aside from segmented structures, Cu-based alloys with various noble metals can be synthesized through coreduction or a galvanic replacement reaction with preformed Cu nanocrystals. By controlling the size and/or shape of Cu nanocrystals, their LSPR peaks can be tuned into the near-infrared region, making them promising candidates for optical imaging contrast enhancement and photothermal treatment. The inclusion of the 64 Cu isotope makes them immediately useful in positron emission tomography and thus image-guided therapy. The surface structure, elemental distribution, and valence state of Cu-based nanocrystals can all be tailored to augment their electrocatalytic performance. It is hoped that this Account will inspire more studies into the development of rational methods capable of producing Cu-based nanocrystals with diverse and well-controlled shapes, internal structures, and compositions for a broader range of applications.

36 MATERIALS SCIENCE↗

CO 2 Methanation on Cu-Cluster Decorated Zirconia Supports with Different Morphology: A Combined Experimental In Situ GIXANES/GISAXS, Ex Situ XPS and Theoretical DFT Study

We report that subnanometer copper tetramer-zirconia catalysts turn out to be highly efficient for CO 2 hydrogenation and its conversion to methane. The cluster size and substrate morphology are controlled to optimize the catalytic performance. The two types of zirconia supports investigated are prepared by atomic layer deposition (~ 3 nm thick film) and supersonic cluster beam deposition (nanostructured film, ~ 100 nm thick). The substrate plays a crucial role in determining the activity of the catalyst as well as its cyclability over repeated thermal ramps. A temperature-programmed reaction combined with in situ X-ray characterization reveals the correlation between the evolution in the oxidation state and catalytic activity. Ex situ photoelectron spectroscopy indicates Cu clusters with stronger interactions with the nanostructured film, which can be the cause for the higher activity of this catalyst. Density functional theory calculations based on the Cu 4 O 2 cluster supported on a ZrOx subunit reveal low activation barriers and provide mechanism for CO 2 hydrogenation and its conversion to methane. Altogether, the results show a new way to tune the catalytic activity of CO 2 hydrogenation catalysts through controlling the morphology of the support at the nanoscale.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Superatoms as Superior Catalysts: ZrO versus Pd

Abstract Single‐atom catalysts are the focus of studies for over a decade due to their enhanced reactivity at smaller sizes. However, they have limitations as they offer only one active site, which may not be sufficient for reactions requiring the co‐adsorption of multiple reactants. Additionally, atoms can migrate on a substrate and coalesce, resulting in decreased reactivity. Here, an alternate path, a single‐superatom catalyst is provided. Superatoms are clusters of atoms that mimic the chemistry of atoms even if they do not contain a single atom whose chemistry they mimic. Motivated by an experimental paper on the photoelectron‐spectroscopy of negatively charged ions where ZrO is found to mimic properties of a Pd atom, first the reaction of Pd and ZrO with small molecules in the gas‐phase is studied and found that ZrO not only mimics the chemistry of Pd, but is able to activate these molecules more strongly than Pd. A detailed first‐principles study of CO 2 reduction (CO 2 ‐RR) and hydrogen evolution reactions (HER) on Pd and ZrO supported on graphene, Au(111), and Cu(111) surfaces shows that superatoms are indeed superior catalysts. The ability to design numerous superatoms by varying size and composition offers a promising new paradigm for catalyst design and synthesis.

Chemistry↗

Investigation of Electron Extraction and Protection Layers on Cu 2 O Photocathodes

Many semiconductor photoelectrodes used for solar fuel production require the addition of buffer and protection layers to enhance their solar-to-fuel conversion efficiency and long-term stability. For example, Cu 2 O, which is the most efficient oxide-based photocathode but suffers from photocorrosion, has been assembled with various buffer and protection layers to suppress photocorrosion and use more photoexcited electrons for useful reactions such as water reduction to H 2 . However, the abilities of various buffer and protection layers to extract electrons from Cu 2 O have never been directly evaluated. Instead, their abilities were estimated based on the photocurrent for water reduction after adding a hydrogen evolution catalyst on top of them. In these evaluations, as the photocurrent is affected not only by the buffer or protection layer but also by the catalyst, the ability of the buffer or protection layer to extract electrons from Cu 2 O could not be accurately determined or compared. Here, in this study, we demonstrate that 4-hydroxy-2,2,6,6-tetramethylpiperidine-1-oxyl (TEMPOL), whose reduction rate is faster than the photocorrosion rate of Cu 2 O, can be used as an effective electron scavenger to directly evaluate any change caused by a buffer or protection layer in electron-hole separation in Cu 2 O. In particular, we compared the performances of ZnO and TiO 2 layers on Cu 2 O for extracting electrons and suppressing photocorrosion. We also compared the performances of TiO 2 layers prepared by electrodeposition and atomic layer deposition (ALD) to show that the deposition method can make a striking impact on the performance of the same TiO 2 because it can affect the critical characteristics of the layer (e.g., defect levels, conductivity, interfacial atomic arrangements) that govern interfacial charge transfer in multilayer photoelectrodes.

36 MATERIALS SCIENCE↗

Supported-Single Nickel Atom Catalysts for the Methanation of Carbon Dioxide

Synthesis of twenty-seven bimetallic catalysts consisting of nickel and one of nine different dopants (B, Co, Cu, Fe, Mg, Mn, Sn, V, and Zn) supported on three different metal oxides (Al 2 O 3 , CeO 2 , and SiO 2 ) is carried out via organometallic grafting. The catalysts are evaluated for their activity and selectivity for the CO 2 methanation reaction at a feed ratio of H 2 /CO 2 of 4 at 300 °C in a high-throughput flow reactor system. After in situ pre-activation (500 °C in H 2 ), Ni/Co/CeO 2 exhibited high conversion (84.3%) and selectivity for methane (99.6%). Ni/Co/CeO 2 was characterized by high-resolution transmission electron microscopy (HRTEM), X-ray photoelectron spectroscopy (XPS), X-ray diffraction, H 2 -temperature-programmed reduction (H 2 -TPR), and CO 2 -temperature-programmed desorption (CO 2 -TPD). HRTEM showed the presence of single Ni and Co atoms on ceria after pre-reduction at 500 °C and after the methanation reaction at 300 °C for 15 h. XPS determined that the strong interaction between Ni, Co, and ceria increased after the reduction, leading to a charge transfer between Ni and Ce that created oxygen vacancies in ceria. Nickel was found to be Ni 2+ in the as-prepared material and was partially reduced in the presence of cobalt and after the activation in H 2 at 500 °C. The DFT results show that both nickel and cerium exhibit lower Bader charges in the Ni/Co/CeO 2 system, confirming that the presence of cobalt enhances the reduction of both Ni and Ce through electronic interactions. This indicates that single cationic Ni atoms are highly effective for the methanation reaction. In conclusion, the organometallic grafting technique is found to be efficient for synthesizing catalysts with highly homogeneous dispersed species at low metal loadings (0.16 wt % Ni–0.15 wt % Co), which leads to high turnover frequency (up to 248.7 h –1 ) and durability for methanation.

CO2 conversion↗