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At least 73 records · Page 4

Chirality-induced spin selectivity as a mechanism to control product selectivity during electrochemical CO 2 reduction

Electrocatalytic CO 2 reduction often suffers from competition with the hydrogen evolution reaction (HER), which lowers efficiency and limits product selectivity. Recent studies suggest that electron spin, when controlled at an electrode surface, can influence reaction pathways, but direct evidence linking spin effects to suppressed HER has been limited. Here, in this work, we show that helical chiral copper (Cu) electrodes reduce competing HER during CO 2 reduction, consistent with spin polarization induced via the chiral-induced spin selectivity effect. The helically structured Cu electrodes are fabricated by electrodeposition with a chiral templating reagent. Time-resolved Kerr ellipticity measurements, which track spin-polarized carriers generated by an ultrafast Seebeck current, confirm spin accumulation at the chiral Cu surface. This spin polarization disfavours H—H bond formation, thereby suppressing HER and enabling formate production alongside CO. These findings demonstrate that chirality-based spin control offers a strategy for steering selectivity in CO 2 reduction and other reactions where HER is an undesired competitor.

14 SOLAR ENERGY↗

Understanding the Unique Reactivity of Cu for Electrochemical CO 2 Reduction with a 3-Site Model

Cu-based catalysts for the electrochemical reduction of CO 2 and CO exhibit a perplexingly unique reactivity toward multicarbon based products compared to other studied electrocatalysts. Here, in this study, we use insights gained from a recent phenomenological 3-site microkinetic model and grand-canonical density functional theory calculations to clarify the importance of an underemphasized aspect critical to Cu’s unique reactivity: a population of so-called “reservoir” sites. Using model Cu surface motifs, we discuss how these types can be represented by undercoordinated structural defects like step edges and grain boundaries which form a network of highly anisotropic migration channels. These pathways are found to be amenable for feeding *CO over time to reactive sites like Cu adatoms more active toward C–C coupling. These results highlight an often overlooked aspect of catalyst optimization: reservoir site engineering, which exploits surface mobility and presents an equally important avenue for electrocatalyst engineering oversimply maximizing active site densities.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Sticking Coefficients of Fusion Reactor Impurities from Molecular Dynamics Simulations for the Design of Cryopumps

A cryopump can be utilized as an impurity removal component of a direct internal recirculation (DIR) system for the fusion fuel cycle. The DIR facilitates a low fuel inventory by continuously pumping unburnt fuel while removing impurities from the fusion exhaust stream. A cryopump can target multiple impurity species by maintaining a temperature lower than the gas triple-point temperature that promotes desublimation. The desublimation/condensation of gases in cryopumps can be characterized by the sticking coefficient, which is defined as the probability for a gas particle to stick to a (cryo-)surface upon collision. The sticking coefficient is one of the important design/operation parameters for cryopumps, and it depends on a variety of surface and gas properties. Here, in this study, molecular dynamics simulations were utilized to estimate the sticking coefficients of typical fusion gas impurity species N 2 , CO 2 , and CH 4 over a Cu surface for a range of gas temperatures and surface coverages. The molecular dynamics study showed that the sticking coefficients for gases decrease with an increase in gas temperature. The presence of a single full monolayer of condensate on the metallic surface showed an adverse effect on the sticking of gases; however the sticking improved with two full monolayers of condensate on the surface. The sticking of gases over the mixed condensate on a surface was more favorable than the condensate of the same species for N 2 and CH 4 , with an exception for CO 2 , which showed a decrease in sticking over the mixed condensate.

cryopump↗

Descriptors for Cu facets for CO2 reduction reaction activity

Computation screening is crucial for designing efficient electrochemical catalysts for carbon dioxide (CO2R) reduction to valuable hydrocarbons and oxygenates. Herein, leveraging density functional theory calculations of the CO adsorption energy ΔE_CO on seventeen Cu terminations, we discover a strong linear correlation between ΔE_CO and the recently experimentally measured CO2R electrochemical currents (ACS Catal. 2022, 12, 11, 6578–6588). Examining the ab initio thermodynamics of the early critical intermediates CO*, COH*, and CHO*, we find that CO* → CHO* is the thermodynamically preferred step, and notably shows a volcano trend with the experimental currents where the maximum CO2R current corresponds to the moderate CHO* formation energy. Importantly, we show that increasing the step and kink density of the Cu termination not only enhances CO adsorption strength but also modulates the CO* → CHO* pathway, as respectively exemplified in the (941) and (741) facets. We also explain why (741) is exceptional with high CO2R activity as measured experimentally due to its relatively low activity toward the hydrogen evolution reaction compared with the other Cu surfaces. Beyond the general CO adsorption energy that only shows a linear trend with CO2R activity, we show that the reaction CO* → CHO* free energy is a descriptor that displays a volcano relationship with the overall CO2R activity on Cu facets.

machine learning↗

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↗

Atomic Layer Deposition of Cu Electrocatalysts on Gas Diffusion Electrodes for CO 2 Reduction

Electrochemical reduction of CO 2 using Cu catalysts enables the synthesis of C 2+ products including C 2 H 4 and C 2 H 5 OH. Here, in this study, Cu catalysts were fabricated using plasma-enhanced atomic layer deposition (PEALD), achieving conformal deposition of catalysts throughout 3-D gas diffusion electrode (GDE) substrates while maintaining tunable control of Cu nanoparticle size and areal loading. The electrochemical CO 2 reduction at the Cu surface yielded a total Faradaic efficiency (FE) > 75% for C 2+ products. Parasitic hydrogen evolution was minimized to a FE of ~10%, and a selectivity of 42.2% FE for C 2 H 4 was demonstrated. Compared to a line-of-sight physical vapor deposition method, PEALD Cu catalysts show significant suppression of C 1 products compared to C 2+ , which is associated with improved control of catalyst morphology and conformality within the porous GDE substrate. Finally, PEALD Cu catalysts demonstrated a stable performance for 15 h with minimal reduction in the C 2 H 4 production rate.

42 ENGINEERING↗

Mechanistic Insights into Acetate Selectivity on Intermetallic CuPd(110) in CO Reduction

Experimental studies demonstrate that CuPd(110) uniquely favors acetate formation during CO reduction (CORR), contrasting with the preference for ethylene on Cu surfaces. To elucidate this selectivity, we employed explicit solvation density functional theory (DFT) calculations to investigate the reaction mechanism from both thermodynamic and kinetic angles. Here, our findings reveal that on CuPd(110), the acetate-pathway intermediate H 2 CCO is thermodynamically favored at experimental conditions, while CHCHO─a precursor to ethylene─is preferred on Cu(111). Beyond thermodynamics, we find that H 2 CCO is kinetically accessible under the experimental conditions on CuPd(110), aiding acetate formation. Electron density difference analyses further corroborate distinct protonation preferences supporting this mechanism. We propose a thermodynamic screening parameter based on the Gibbs free energy, G H 2 CCO < G CHCHO , as a guide for designing Cu-based catalysts with enhanced acetate selectivity. These results offer critical mechanistic insights into the CORR product distribution and a rational framework for future catalyst design.

Acetate↗

Dynamic Behavior of Pt Multimetallic Alloys for Active and Stable Propane Dehydrogenation Catalysts

Improving the use of platinum in propane dehydrogenation catalysts is a crucial aspect to increasing the efficiency and sustainability of propylene production. A known and practiced strategy involves incorporating more abundant metals in supported platinum catalysts, increasing its activity and stability while decreasing the overall loading. Here, using colloidal techniques to control the size and composition of the active phase, we show that Pt/Cu alloy nanoparticles supported on alumina (Pt/Cu/Al 2 O 3 ) displayed elevated rates for propane dehydrogenation at low temperature compared to a monometallic Pt/Al 2 O 3 catalyst. We demonstrate that the enhanced catalytic activity is correlated with a higher surface Cu content and formation of a Pt-rich core and Cu-rich shell that isolates Pt sites and increases their intrinsic activity. However, rates declined on stream because of dynamic metal diffusion processes that led to a more uniform alloy structure. This transformation was only partially inhibited by adding excess hydrogen to the feed stream. Instead, cobalt was introduced to provide trimetallic Pt/Cu/Co catalysts with stabilized surface structure and stable activity and higher rates than the original Pt/Cu system. In conclusion, the structure–activity relationship insights in this work offer improved knowledge of propane dehydrogenation catalyst development featuring reduced Pt loadings and notable thermal stability for propylene production.

Alloys↗

Emerging Potassium Metal Anodes: Perspectives on Control of the Electrochemical Interfaces

Potassium metal acts as the anode in emerging potassium metal batteries (KMBs). It further serves as the counter-electrode for potassium ion battery (KIB) half-cells, with its reliable performance being critical for assessing the working electrode material. This first-of-its-kind critical review focuses on the dual challenge of controlling the potassium metal-substrate and the potassium metal-electrolyte interface so as to prevent dendrites. The discussion begins with a comparison of the physical and chemical properties of K metal anodes versus the much oft studied Li and Na metal anodes. Based on established descriptions for root causes of dendrites, the problem should be less severe for K than for Li or Na, while in fact the opposite is observed. The key reason that the K metal surface rapidly becomes dendritic in common electrolytes is its unstable solid electrolyte interphase (SEI). An unstable SEI layer is defined as being non self-passivating. No SEI is perfectly stable during cycling, and all SEI structures are heterogenous both vertically and horizontally relative to the electrolyte interface. The difference between a "stable" and an "unstable" SEI may be viewed as the relative degree to which during cycling it thickens and becomes further heterogeneous. The unstable SEI on K metal leads to a number of interrelated problems, such as low cycling Coulombic efficiency (CE), a severe impedance rise, large overpotentials, and possibly electrical shorting; all of which have been reported to occur as early as in the first ten plating/stripping cycles. Many of the traditional "interface fixes" employed for Li and Na metal anodes, such as various artificial SEIs, surface membranes, barrier layers, the secondary separators, etc. have not been attempted or optimized for the case of K. This is an important area for further exploration, with an understanding that success may come harder than with Li due to K-based SEI reactivity with both ether and ester solvents. The second critical problem with K metal anodes is that they do not thermally or electrochemically wet a standard (untreated) Cu foil current collector. Published experimental and modeling research directly highlights the weak bonding between the K atoms and a Cu surface. Existing surface treatment approaches that achieve improved K wetting are discussed, along with the general design rules for future studies. Also discussed are geometry-based methods to tune nucleation, as well dual approaches where nucleation and SEI structure are tuned through complementary schemes to achieve extended half-cell and full battery stability. We hypothesize that K metal never achieves a planar wetting morphology even at cycle one making the dendrites "baked-in". We propose that classical thin films growth models, Frank van der Merwe (F-M), Volmer Weber (V-W), and Stranski-Krastanov (S-K) can be employed to describe early stage plating behavior. It is demonstrated that island-like V-W growth is the applicable description for the natural plating behavior of K on pristine Cu. Moving forward, there are three inter-related thrusts to be pursued: First, K salt - based electrolyte formulations have to mature and become further tailored to handle the increased reactivity of a metal rather than an ion anode. Second, the K-based SEI structure needs to be further understood and ultimately tuned to be less reactive. Third, the energetics of the K metal - current collector interface must be controlled to promote planar wetting/dewetting throughout cycling.

25 ENERGY STORAGE↗

Galvanic Transformation Dynamics in Heterostructured Nanoparticles

Corrosion is a significant problem for the stability of structural metals and potentially for functional nanomaterials in operating environments. When two metals with different electrochemical potentials form a junction, galvanic corrosion occurs, resulting in the sacrificial dissolution of the metal with a higher oxidation potential (lower electrode potential). In this report it is shown that bimetallic hetero-nanostructures composed of phase-segregated metals undergo galvanic corrosion in aqueous environments. Such selective etching of the sacrificial metal in heterojunction particles leads to the formation of unusual and kinetically stabilized half-spheroid particles. By using a fluid cell and in situ scanning transmission electron microscopy, a two-stage corrosion process can be observed where the Cu experiences a fractal breakdown before the Ag corrodes due to the lack of a protective oxide layer. However, when treated with a mild Ar plasma, the stability of these structures against corrosion is enhanced due to the conversion of the amorphous native oxide to a denser, thin layer of CuO on the Cu surface. Taken together, this work highlights the importance of considering the effects of galvanic corrosion on the stability of multicomponent nanoparticles, and it shows how mass transport in a nanoscale system is influenced by redox processes.

36 MATERIALS SCIENCE↗

Computational descriptor for electrochemical currents of carbon dioxide reduction on Cu facets

Computation screening is crucial for designing efficient electrochemical catalysts for carbon dioxide (CO 2 R) reduction that produce valuable hydrocarbons and oxygenates. In this work, leveraging density functional theory calculations for the CO adsorption energy ΔE CO on seventeen Cu terminations, we discover a strong linear correlation between ΔE CO and the experimentally measured CO 2 R electrochemical currents (ACS Catal. 2022, 12, 11, 6578–6588). Examining ab initio thermodynamics of early critical intermediates CO*, COH*, and CHO*, we find that CO* → CHO* is the thermodynamically controlling step. Beyond the general CO adsorption energy that only shows a linear trend with CO 2 R activity, we show that the reaction free energy of CO* → CHO* is the descriptor for the overall CO 2 R activity for Cu facets, as it displays a volcano relationship with the experimental current. Importantly, we show that high step and kink density of the Cu terminations not only enhances CO adsorption strength but also modulates the CO* → CHO* pathway, as respectively exemplified in the (941) and (741) facets. In addition, we explain that the high activity of (741) is due to its relatively low hydrogen evolution reaction activity compared with the other Cu surfaces.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Cascade CO 2 electroreduction enables efficient carbonate-free production of ethylene

CO 2 electroreduction provides a route to convert waste emissions into chemicals such as ethylene (C 2 H 4 ). However, the direct transformation of CO 2 -to-C 2 H 4 suffers from CO 2 loss to carbonate, consuming up to 72% of energy input. A cascade approach—coupling a solid-oxide CO 2 -to-CO electrochemical cell (SOEC) with a CO-to-C 2 H 4 membrane electrode assembly (MEA)—would eliminate CO 2 loss to carbonate. However, this approach requires a CO-to-C 2 H 4 MEA with energy efficiency well beyond demonstrations to date. Focusing on the MEA, in this study we find that an N-tolyl substituted tetrahydro-bipyridine film improves the stabilization of key reaction intermediates, while an SSC ionomer enhances CO transport to the Cu surface, enabling a C 2 H 4 faradaic efficiency of 65% at 150 mA cm –2 for 110 h. Demonstrating a cascade SOEC-MEA approach, we achieve CO 2 -to-C 2 H 4 with a ~48% reduction in energy intensity compared with the direct route. We further reduce the energy intensity by coupling CO electroreduction (CORR) with glucose electrooxidation.

10 SYNTHETIC FUELS↗

Cation Effects on CO 2 Delivery to Cu Electrode in Reactive Capture of CO 2

The direct electrochemical conversion of captured CO 2 , known as reactive capture of CO 2 (RCC), remains a formidable challenge in heterogeneous catalysis. Given that amines are one of the most widely used capture agents for CO 2 , it would be desirable to electrochemically reduce the resultant adducts, such as carbamate, directly in RCC. However, current understanding suggests that the primary species undergoing reduction in RCC with amines is the CO 2 dissociated from the sorbent. Herein, we employ ab initio molecular dynamics (AIMD) with DFT to analyze how the nature of alkali metal cations in the electrolyte affects carbamate at the Cu surface, thereby assessing the possibility of promoting RCC by cation effects. The simulations show that the carbamate’s orientation with respect to the electrode is governed by the optimal distance between the carbamate and the cation, specifically how this distance aligns with the cation’s hydration spheres. Moreover, the slow-growth AIMD results indicate that the CO 2 dissociation barrier correlates with the orientation of carbamate at the interface. When the carbamate resides beyond the cation’s first hydration sphere, it adopts a flat orientation with respect to the surface that promotes the release of CO 2 from the capture agent. In contrast, when the carbamate disrupts the first hydration sphere and exhibits a strong cation−π interaction, it adopts an upright orientation that is less conducive to CO 2 release. These findings reveal a nontrivial cation effect in RCC, suggesting that it should be possible to optimize RCC via the choice of the electrolyte.

ab initio molecular dynamics↗

Mechanistic Insights into Nonoxidative Ethanol Dehydrogenation on NiCu Single-Atom Alloys

Ethanol dehydrogenation presents a promising pathway towards the production of acetaldehyde, a valuable building block in chemicals production. Under non-oxidative conditions, the reaction is facilitated by supported Cu nanoparticles which afford reasonable activity and high selectivity. The stability issues associated with Cu nanoparticle sintering can be addressed by the addition of small amounts of Ni, which further boost reactivity while retaining selectivity. Despite the promise of NiCu single-atom alloys for non-oxidative ethanol dehydrogenation, little is known about the role of each component and the pathway of this mechanistically complex process. Herein, kinetic investigations from reactor tests identify C-H bond scission as the rate limiting step, while 1-hydroxyethyl is detected as the intermediate via IR spectroscopy. Temperature program desorption studies are employed to examine the effect of Ni coverage and to demonstrate that Ni atoms activate ethanol selectively at lower temperatures, resulting in higher acetaldehyde yield than pure Cu. Temperature program desorption experiments also reveal the spillover of intermediates from the Ni atom to neighboring Cu sites as a relevant step in the reaction pathway. Density functional theory calculations are used to investigate the 2 reaction energetics and to confirm that C-H bond scission is the initial reaction step, while a clear effect of H 2 partial pressure on the reaction pathway is realized. Further, counter to the expected behavior that all reaction steps take place on the Ni atoms, our degree of rate control analysis reveals that a mechanism involving spillover of the 1-hydroxyethyl intermediate from the Ni atom to the Cu surface, where it will dehydrogenate further, is more likely. Furthermore, our combined kinetic, spectroscopic, and theoretical approach sheds light on this complex reaction mechanism and represents a promising method for the understanding and designing of highly active, selective, and stable single-atom alloys for other multistep catalytic processes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Catalytic Reduction of Esters over Zirconia-Supported Metal Catalysts

Esters are often produced as unwanted byproducts during the catalytic upgrading of ethanol to diesel fuel precursors through Guerbet coupling. Removal of esters from the product stream is important to prevent the loss of downstream catalyst activity from ester-derived carboxylic acids. In this work, we studied ester hydrogenolysis to the parent alcohols as a viable route for enhanced diesel fuel production. Specifically, we investigated the reduction of hexyl acetate in butanol over ZrO 2 -supported Ni, Co, Cu, Rh, Pd, and Pt catalysts, where Cu/ZrO 2 was the most selective catalyst for the hydrogenolysis of hexyl acetate into hexanol and ethanol. Thermodynamic analysis reveals that a 90% alcohol yield can be obtained at 200 °C, 30 bar, and a relatively high H 2 :hexyl acetate molar ratio of 480:1. Experimentally, an alcohol yield of 88% yield was obtained with a 10 wt % Cu/ZrO 2 catalyst at these conditions with a residence time of 5.4 h kg cat kmol gas –1 . Catalytic tests on the support revealed that ZrO 2 catalyzes the transesterification reaction between hexyl acetate and butanol. However, only the Cu sites can catalyze the hydrogenolysis of the esters into the final alcohols. We developed a kinetic model for our experimental results, which shows that the transesterification and hydrogenolysis reactions run at two different timescales, the former being 10 times faster than the latter. Data regression has been used to develop a model to predict the mole fraction distribution of ester hydrogenolysis products over a wide range of contact times. Cu/ZrO 2 loses half its catalytic activity after 80 h of time on stream. Modeling of deactivation data reveals that the ZrO 2 support conserves a residual activity due to external active sites, while active sites over the Cu surface deactivate at different rates. Furthermore, the catalytic conversion of esters into their parent alcohols is relevant to the production of surrogate liquid fuels since alcohols can be bimolecularly dehydrated to produce a blend of ethers with diesel fuel-like properties.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Dynamic Boundary Layer Simulation of Pulsed CO 2 Electrolysis on a Copper Catalyst

Pulsed electrolysis has been demonstrated to improve the faradaic efficiency (FE) to C 2+ products during the electrochemical reduction of CO 2 over a Cu catalyst, but the nature of this enhancement is poorly understood. Herein, we developed a time-dependent continuum model of pulsed CO 2 electrolysis on Cu in 0.1 M CsHCO 3 that faithfully represents the experimentally observed effects of pulsed electrolysis. This work shows that pulsing results in dynamic changes in the pH and CO 2 concentration near the Cu surface, which lead to an enhanced C 2+ FE as a consequence of repeatedly accessing a transient state of heightened pH and CO 2 concentration at high cathodic overpotential. Using these insights, a variety of pulse shapes were explored to establish operating conditions that maximize the rate of C 2+ product formation and minimize the rates of H 2 and C 1 product formation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

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↗