Converting CO2 to methanol presents a crucial pathway for achieving carbon neutrality, yet designing highly active and selective nano catalysts remain challenging. In this work, we report a combined density functional theory and microkinetic study screening 26 transition metal single atoms (Sc-Zn, Y-Cd, Ta-Au) atomically dispersed in MoS2 nanosheet (M1-MoS2) for CO2 hydrogenation to methanol. Among these, Ni1-MoS2 was identified as a promising candidate, exhibiting excellent stability and hydrogen dissociation capability. The reaction proceeds through a dissociative hydrogenation mechanism via key intermediates including *COOH, *C(OH)2, *CH(OH)2, *CHOH, and *CH2OH. Microkinetic simulations reveal that Ni1-MoS2 significantly outperforms the experimentally validated Pt1-MoS2, demonstrating a 26.76-fold enhancement in formation rate and high selectivity under industrial relevant conditions (210 degrees C, 8 bar CO2, 24 bar H2). This work not only highlights Ni1-MoS2 as a highly efficient and cost-effective catalyst but also provides a mechanistic and kinetic framework for accelerating the design of single-atom catalysts for CO2 conversion. (c) 2026, Dalian Institute of Chemical Physics, Chinese Academy of Sciences. Published by Elsevier B.V. All rights reserved.

Fe-Mn damping alloys, which integrate high strength with superior damping capacity, are particularly suitable for manufacturing components with complex lattice or topological structures via additive manufacturing, enabling integrated lightweight and high-damping designs for load-bearing parts. In this work, Fe-20 Mn damping alloy was fabricated by selective laser melting (SLM), and its mechanical and damping properties were investigated. The as-SLMed alloy exhibits a fine microstructure, offering a tensile strength of 750 MPa, a yield strength of 505 MPa, and a damping performance Q -1 of 0.023 (at 6 x 10-4 strain). Annealing further improves both properties, achieving a yield strength of 621 MPa and Q -1 of 0.03. The enhancement is attributed to recrystallization, which transforms the high-defect, non-equilibrium SLMed state into a more stable structure strengthened by grain refinement and homogenized phase boundaries. Moreover, the increased stacking fault probability in epsilon and gamma phases, along with a higher density of epsilon-martensite variant boundaries and epsilon/gamma interfaces after annealing, raises the density of mobile interfaces, thereby directly boosting damping energy dissipation. This study systematically reveals the synergistic regulation of mechanical and damping properties in SLM-formed Fe-Mn alloys through heat treatment.

In this study, we investigated the synthesis and electrochemical performance of magnesium-ion battery cathode materials derived from forsterite sand, an industrial byproduct. Using a sol-gel method, we synthesized a series of MgFexMn2-xO4 cathode materials with varying Fe/Mn ratios (from MgFe0.1Mn1.9O4 to MgFeMnO4) by extracting metal ions from dissolved forsterite sand. The results show that introducing Fe effectively suppresses polarization and improves the electrochemical stability of the materials. MgFe0.3Mn1.7O4 demonstrated the best performance among the synthesized materials. It achieved a maximum capacity of 107.5 mAh·g⁻¹ at 0.2 A·g⁻¹ and maintained 77.83

Precisely regulating the electronic structures of electrocatalysts to achieve an optimum hydroxide binding energy (OHBE) and hydrogen binding energy (HBE) is crucial to the hydrogen evolution reaction (HER). Hence, from the perspective of Hammer-Norskov D-band model and molecular orbital theory, we introduced W sites and cation vacancy (V-Zn) by coordination polymer strategy and self-templating method to exactly tailor the electronic structures of ultrafine Rh2P (WZn-Rh2P) with a simultaneously decreased anti-bonding filling (ABF) as well as increased energy-level alignment (ELA) between the adsorbed hydroxide (*OH) states and surface Rh D-band, thus realizing the enhanced OHBE. Meanwhile, the increased ABF and decreased ELA (with *H) brings weakened HBE, which makes favorable performance of the catalyst in both acidic and alkaline extremes. As a result, WZn-Rh2P requires the smallest overpotentials of 22 and 84 mV at 10 mA cm(-2) in alkaline and acidic electrolytes compared to Pt/C benchmark. Theoretical calculation illuminated the relationship between OHBE/HBE and W/V-Zn. Furthermore, the lifetime of W-Zn-Rh2P at 200 mA cm(-2) is more than 200 h (alkaline) and 500 h (acidic), ascribing to the introduced metal-oxygen sites and the strong metal anchoring of carbon supports. This work provides a new approach from the perspective of energy levels and orbitals for the precise control of the electronic structure of electrocatalysts.

The slow hydrogen proton transfer rate during the oxygen evolution reaction (OER) process results in sluggish kinetics of proton desorption and local acid corrosion of active sites, which significantly impairs catalytic activity and stability, especially at high current density. In this work, an expedited proton removal has been realized using tetrahydroxy-1,4-benzoquinone (THQ) as a proton transfer relay. THQ-inserted NiFeOOH (NiFeOOH/THQ) through a sample one-step hydrothermal method. THQ not only effectively reduces the electron cloud density around Ni/Fe active sites as a strong electron-withdrawing ligand, but also connects the catalyst/electrolyte interface hydrogen bond to accelerate proton transfer enriched on the catalytic surface. NiFeOOH/THQ exhibited enhanced OER activity, with an overpotential of only 260 mV at 100 mA cm-2, which is considerably lower than that of NiFeOOH (320 mV). The Tafel slope measured 22.98 mV dec-1, indicating the accelerated OER kinetics. Furthermore, NiFeOOH/THQ can maintain stable operation at 100 mA cm-2 for 250 h. This improved OER performance is attributed to the formation and robustness of highly active Ni3+ sites and mitigated local acid corrosion stemming from regulated electron/proton transfer. This study presents a novel design strategy for advanced electrocatalysts by facilitating rapid proton neutralization and stabilizing active sites through ligand intercalation.

Developing bifunctional electrocatalysts that simultaneously boost hydrogen evolution and oxygen evolution remains challenging owing to the inherent trade-off in adsorption energetics of key intermediates. Herein, a Mo,W-dual-doped NiCoP catalyst supported on nickel foam (Mo,W-NiCoP/NF) was successfully synthesized, achieving exceptional overall water splitting performance. Mo,W-NiCoP/NF only requires 129 mV for the hydrogen evolution reaction (HER) and 126 mV for the oxygen evolution reaction (OER) at 100 mA cm-2 in alkaline media and delivers 1.79 V at 100 mA cm-2 for overall water splitting with outstanding durability over 100 h. The key innovation lies in an asymmetric electronic polarization effect induced by the high-electronegativity Mo/W dopants. Specifically, Ni sites become electron-rich to optimize proton adsorption for the HER, while Co sites become electron-deficient to enhance the binding of oxygen-containing intermediates for the OER. This work establishes asymmetric electronic polarization as a powerful and general strategy to break activity trade-offs in bifunctional catalysis.

The dynamic co-adsorption of possible intermediates on the single atom catalysts (SACs) under working conditions critically influences the mechanisms of oxygen evolution reaction (OER) and oxygen reduction reaction (ORR). This work investigates oxygen vacancy site supported single atoms on MXene W2CO2 (M1-W2CO2) using density functional theory (DFT) and microkinetic simulations to reveal the effect of dynamic adsorption. The screening results differ significantly with and without considering this effect. Without dynamic adsorption, only Pt1-W2CO2(Ov) and Au1-W2CO2(Ov) are identified as OER and ORR SACs, respectively. When further considering single intermediate adsorption, more M1-W2CO2(Ov) are screened out as promising OER SACs such as Pt1(Rh1, Ni1)-W2CO2(Ov), and ORR SACs such as Pt1(Ag1, Au1)-W2CO2(Ov). The reason for the difference is the ΔG*OH with intermediates (*OH, *O) covered moves toward the optimal region of the volcano plot for ΔGL and ΔG*OH. Compared with uncovered case, the d-band center of Pt1(Rh1, Ni1) decreases with *OH covered, and adsorbate surface interaction weakens, which means ΔG*OH would increase. Considering multiple intermediates yields the same trend. This study highlights the importance of dynamic adsorption in theoretical screening and provides guidance for designing efficient single-atom electrocatalysts for OER and ORR.

Developing efficient and cost-effective electrocatalysts for the sluggish oxygen reduction reaction (ORR) is vital for renewable energy technologies. Herein, we designed p-block main-group metal-based 2D MOFs by using DFT calculations. The results show that SbN2O2-HADQ is the most promising catalyst with a calculated overpotential value of 0.45 V, confirmed by kinetic simulations.

Despite extensive research on transition metal phosphides (TMPs) for seawater electrolysis, existing reviews are predominantly oriented toward activity optimization, emphasizing doping methods and morphological control while largely overlooking the coupled deactivation mechanisms, including chloride induced corrosion, phosphorus leaching, and Ca2+ and Mg2+ scaling, that critically determine industrial viability. Furthermore, a significant disparity persists between the laboratory scale evaluations and high current density operation under realistic conditions, yet no systematic framework has been proposed to address this translation gap. This review proposes a conceptual framework that reorients catalyst design from passive protection toward adaptive durability engineering. The synergistic interactions among the three primary degradation pathways are systematically deconvoluted, and a counterintuitive design strategy is proposed, that exploits inevitable surface reconstruction and corrosion generated vacancies to construct an in situ self-healing oxyphosphide layer, thereby converting a conventional degradation pathway into a stabilization mechanism. In addition to these mechanistic insights, we establish industrially relevant evaluation protocols and scalable synthesis criteria to bridge the gap between fundamental research and commercial electrolyzer deployment. This work offers a conceptual framework for the rational design of intrinsically robust and cost effective TMP based catalysts, offering perspectives to guide the advancement of seawater electrolysis from laboratory investigation toward practical energy conversion applications.

Enhancing interfacial hydrogen bond (HB) network connectivity has been demonstrated as an effective strategy to accelerate 5-hydroxymethylfurfural electrooxidation by facilitating proton transfer. However, conventional HB networks lack structural flexibility, which severely restricts the mass diffusion of HMF and the products, thereby compromising the overall reaction rate. To overcome this limitation, a dynamically responsive HB network is constructed via self-adaptive W doping into nickel-iron hydroxide (W-NiFe), which not only ensures smooth reactant/product transport but also enables bidirectional modulation of external proton and internal electron transfer. On the protonic side, hydroxyl is selectively adsorbed and coordinates with interfacial K+ to directionally recruit free water molecules, thereby reinforcing HB network connectivity. This intelligently engineered network dynamically serves as a rapid proton-relay pathway, promptly dispersing the accumulated protons, mitigating localized acidification, and stabilizing the high-valence Ni sites. Concurrently, on the electronic side, W drives the fast generation of active high-valence Ni species by enabling a directed and swift electron transfer from Ni to W. Benefiting from this synergistic modulation, the optimized W-NiFe requires a low potential of 1.36 V to achieve 10 mA cm-2 and yields 2,5-furandicarboxylic acid with a high Faradaic efficiency of 95.49%. Moreover, thanks to the suppressed acid corrosion, W-NiFe can stably operate for similar to 300 h at a high current density of 500 mA cm-2. This work provides fundamental insight into the design of adaptive interfacial structures for advanced electrocatalytic biomass refining.

A dual in situ electrochemical activation strategy is proposed to synergistically boost the activity and stability of NiFe hydroxides. Stainless-steel mesh activation steadily supplies Fe ions, improving the durability by 6 and 4 times in alkaline and neutral media, respectively. The modulation of Ni and Fe valences by releasing high-valence Cr, together with the Lewis acid sites, leads to a significant improvement in the NiFe hydroxide's intrinsic activity.

Nitrite is a widely used additive in processed meat products, but its excessive accumulation raises serious safety concerns due to the formation of carcinogenic N-nitrosamines. Lactic acid bacteria as starter cultures have been explored for nitrite removal, but their efficiency is often limited under nitrite stress. In this study, to improve nitrite degradation performance, stepwise adaptive evolution of Pediococcus pentosaceus (P. pentosaceus) and Leuconostoc mesenteroides (L. mesenteroides) under nitrite stress was conducted followed by nitrite removal test via in vitro and in fermented sausages. Results showed that the acclimated strains of Pediococcus pentosaceus exhibited markedly improved nitrite removal efficiency, achieving near-complete elimination (99.2% removal of 50 mg/L NaNO2) within 24 h in vitro and significantly accelerated nitrite reduction (77.4% removal of 150 mg/kg NaNO2 at 7th day) during sausage fermentation compared with the original strains. Microbial community analysis indicated that the adapted culture maintained ecological competitiveness while inhibiting the detrimental Acinetobacter. Transcriptomic profiling between the original and acclimated strains of P. pentosaceus further revealed extensive cellular reprogramming, with differential expression of genes primarily involved in transmembrane transport, energy metabolism, and macromolecular repair. Notably, transport-related systems and ATP synthesis pathways were upregulated, indicating enhanced detoxification capacity and energy supply, whereas nucleotide biosynthesis was suppressed, suggesting strategic resource reallocation under stress conditions. These findings demonstrated that adaptive evolution effectively enhances microbial functionality through coordinated metabolic regulation. This work not only provides mechanistic insights into microbial nitrite metabolism but also offers a feasible strategy for developing safer and more sustainable fermented meat products with reduced additive reliance.

STATEMENT OF PROBLEM:The metal-ceramic bond strength of selective laser melting (SLM) Ti-6Al-4V alloys is critical to the longevity of dental porcelain restorations. However, achieving a reliably strong metal-ceramic bond strength of SLM Ti-6Al-4V alloys remains challenging. PURPOSE:The purpose of this in vitro study was to investigate the effect of an as-built surface on the metal-ceramic bond properties of SLM Ti-6Al-4V alloys. MATERIAL AND METHODS:Plate specimens (25×3×0.5 mm) were fabricated via SLM and divided into 2 groups (n=8): one without airborne-particle abrasion (WAPA) and the other with airborne-particle abrasion (APA) using 110-µm Al2O3 particles. Surface morphology and roughness were characterized using scanning electron microscopy (SEM) and confocal laser scanning microscopy. Veneering ceramic was applied by following the manufacturer's instructions. After specimen preparation, the metal-ceramic bond strength was assessed via 3-point bend tests. Elemental composition and interfacial microstructure were analyzed using energy-dispersive X-ray spectroscopy (EDS). X-ray diffraction (XRD) was used to analyze the phase compositions of 2 groups. All data were analyzed using Student t tests (α=.05). RESULTS:The as-built surface exhibited a high roughness along with numerous molten hemispherical structures. In contrast, APA reduced the surface roughness and eliminated the molten features. The 3-point bend tests results revealed that the WAPA group exhibited significantly higher bond strength (36.25 ±2.34 MPa) than the APA group (31.07 ±2.24 MPa) (P<.001). Debonded surface analysis revealed a mixed failure mode in the WAPA group with approximately 62% ceramic retention, while the APA group exhibited cohesive failure with 93% retention. Interfacial characterization confirmed the presence of a continuous TiO2 oxide layer at the metal-ceramic interface, with a thinner native oxide layer observed in the WAPA group (1.1 µm) compared with that of the APA group (1.9 µm). Metallographic analysis and XRD results verified that both groups shared similar phase compositions, predominantly consisting of α/α' phases and β phases. Additionally, EDS showed a narrower elemental diffusion zone in the WAPA group (2.5 µm) relative to the APA group (3.3 µm). CONCLUSIONS:The as-built surface of SLM Ti-6Al-4V alloys exhibited higher metal-ceramic bonding performance than the APA surface. This enhancement was attributed to the better mechanical locking provided by the molten hemispherical structures, the optimized chemical bonding facilitated by a stable oxide layer, and an increased effective interface contact area.

Statement of problem. The selective laser melting (SLM) technique has been a promising method of fabricating Co-Cr metal-ceramic restorations; however, the lower metal-ceramic bond properties of SLM Co-Cr restorations have become a major issue in clinical use. Purpose. The purpose of this in vitro study was to propose and verify a method of improving the metal-ceramic bond properties of SLM Co-Cr alloy with heat treatment after porcelain firing (PH). Material and methods. Forty-eight (25x3x0.5 mm) Co-Cr specimens, divided into 6 groups (Control group [CG]; 550 degrees C; 650 degrees C; 750 degrees C; 850 degrees C; 950 degrees C) according to PH temperatures, were prepared by using SLM techniques. The 3-point bend tests were performed to evaluate the metal-ceramic bond strengths; subsequently, the fracture feature was assessed by using a digital camera and scanning electron microscope (SEM) coupled with an energy-dispersive X-ray spectroscopy (EDS) detector, to determine the area fraction of adherence porcelain (AFAP). The interface morphologies and element distribution were determined with SEM/EDS detectors. Phase identification and quantification were examined with an X-ray diffractometer (XRD). A 1way ANOVA and the Tukey honestly significant difference tests were used to analyze bond strengths and AFAP values (alpha=.05). Results. The bond strengths were 35.33 +/- 1.25 MPa for the CG group, 34.53 +/- 3.20 MPa for the 550 degrees C group, 38.20 +/- 2.60 MPa for the 650 degrees C group, 42.85 +/- 2.31 MPa for the 750 degrees C group, 33.28 +/- 3.85 MPa for the 850 degrees C group, and 29.09 +/- 2.86 MPa for the 950 degrees C group. Significant differences were not observed among the CG, 550 degrees C, and 850 degrees C groups (P>.05) but were found among the other groups (P<.05). Fracture and AFAP results displayed a mixed fracture mode of adhesive and cohesive fracture. The thicknesses of native oxide films across the 6 groups were relatively close as the temperature increased, but the thickness of the diffusion layer increased as well. Excessive oxidation and massive phase transformation caused holes and microcracks to appear in the 850 degrees C and 950 degrees C groups, reducing bond strengths. XRD analysis evidenced that the phase transformation of gamma ->epsilon occurred at the interface during PH treating. Conclusions. PH treatment significantly affected the metal-ceramic bond properties of SLM Co-Cr porcelain specimens. The 750 degrees C-PH-treated specimens displayed higher mean bond strengths and improved fracture characteristics among the 6 groups.

Zinc‐iodine (Zn‐I 2 ) batteries offer promising prospects for efficient energy storage applications, attributed to their intrinsic safety, high energy density and cost‐effectiveness. However, the widespread adoption of Zn‐I 2 in demanding energy applications necessitates overcoming challenges such as the instability of Zn anode surface electrochemistry and polyiodide shuttling effect. As an innovative proof‐of‐concept, the modulation of ion transport behavior is proposed through the delicate modification of the Zn‐I 2 battery electrolyte environment using amyloid fibrils (AFs) derived from milk proteins. The incorporation of AFs effectively regulated the nucleation and growth behavior of Zn ions and stabilized the local pH fluctuations during the reaction process, thereby inhibiting the side reactions such as hydrogen evolution and byproduct formation. Furthermore, the 3D physicochemical double cross‐linked network of AFs mitigated the shuttling effect of polyiodide ions and enhanced the electrocatalytic activity of the I 2 cathode. The modified electrolytes exhibit a remarkable capacity decay rate of 1.17% after exceeding 30 000 cycles at 5 A·g −1 , coupled with superior anti‐self‐discharge performance over 500 h. The work introduces a novel strategy for regulating coordinated cation and ion transport through meticulous electrolyte design and expands the potential engineering applications of protein‐based materials for enhancing the performance of Zn‐I 2 batteries.

Subsurface regions critically govern surface events, such as the interactions with reactants in heterogeneous catalysis, thereby significantly modulating catalytic performance. However, precise control of subsurface atomic arrangement remains challenging due to complex metal-adsorbate interactions and limited structural accessibility. Here we achieve precise control of subsurface atomic layer in platinum-based intermetallic compounds through targeted positioning of heterometallic atoms to subsurface via in-situ constructed atomic diffusion pathways. This site-specific placement and subsequent thermodynamic-induced atomic rearrangement are governed by surface energy minimization and adsorbate-induced segregation. Through atomic-precision subsurface engineering, we successfully synthesize a series of L10 (face-centered tetragonal, fct)-PtFe@PtMsub, where Msub represents heteroatoms (Ru, Rh, Pd, Ag) incorporated into subsurface layers. As demonstrated, the as-synthesized L10-PtFe@PtPdsub simultaneously stabilizes ligand and strain effects, thereby breaking the trade-off in L10-PtM with Pt skin, where Pt skin typically quenches ligand effects while introducing strain effects. Consequently, L10-PtFe@PtPdsub/C catalyst demonstrates practical proton exchange membrane fuel cells performance, simultaneously delivering high activity and durability. This work provides a rational strategy for catalyst design that promotes the understanding of subsurface active sites in heterogeneous catalysis.

Covalent organic frameworks (COFs), with their unique structures, have gained attention in CO2 reduction (CO2RR) and are often combined with metal active sites to enhance performance. However, the weak interactions between COFs and metals create ambiguity about their actual states under reaction conditions, hindering the design of high-performance catalysts. Understanding these interactions is therefore essential for the rational development of advanced CO2RR electrocatalysts. Herein, a TpBpy COF, synthesized from 2,4,6-triformylphloroglucinol (Tp) and 5,5 '-diamino-2,2 '-bipyridine (Bpy), was coordinated with copper acetate to serve as a model catalytic system for understanding the structural evolution of TpBpy-Cu during CO2RR and the corresponding impact on the catalytic performance. A selectivity shift from CO to multi-carbon products was observed with increasing Cu content and reaction time. By combining ex situ characterization techniques with in situ infrared and Raman spectroscopy, the reduction of TpBpy-Cu to metallic Cu particles was revealed. Density functional theory calculations further demonstrated that metallic Cu surfaces of the resulting Cu particles played a key role in lowering the C-C coupling free energy change, facilitating the production of multi-carbon products. This work provides fundamental insights into the application of copper-based COF composite catalysts in electrocatalytic CO2RR and offers valuable guidance for the design of more efficient Cu-COF composite catalysts.

Utilizing nitrate (NO3-) as the nitrogen source to produce ammonia can effectively remove NO3- pollutant while obtaining valuable ammonia, and the understanding of the mechanisms is essential for the design of new catalysts. In this work, by using density functional theory calculations, the electroreduction mechanisms of nitrate reduction reaction (NO3RR) on transition metal single atom supported on 3N-coordinated N-doped graphene (TM/N-3-G) are systematically investigated. It is found that the protonation of *OH acts as the potential determing steps except for the traditionally considered *NO3/*NO/*NO2 protonation step and the desorption of water may play an important role for NO3RR on some TM/N-3-G. By considering the stability of single-atom catalyst (SAC), the preferential adsorption of NO3- larger than H and H2O, the limiting potential of whole NO3RR, the selectivity toward NH3, V (Mn, Os)/pyrrolic-N-3-G and Mn (Ru, Ir)/pyridinic-N-3-G are screened out as potential SACs for NO3RR. This work provides an understanding of the NO3RR mechanism and highlights several promising NO3RR catalysts based on the TM/N-3-G system.