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Single‐atom alloys (SAAs) have gained increasing prominence in the field of selective hydrogenation reactions due to their uniform distribution of active sites and the unique host‐guest metal interactions. Herein, 15 SAAs are constructed to comprehensively elucidate the relationship between host‐guest metal interaction and catalytic performance in the selective hydrogenation of 4‐nitrostyrene (4‐NS) by density functional theory (DFT) calculations. The results demonstrate that the SAAs with strong host‐guest metal interactions exhibit a preference for N─O bond cleavage, and the reaction energy barrier of the hydrogenation process is primarily influenced by the host metal. Among them, Ir1Ni SAA stands out as the prime catalyst candidate, showcasing exceptional activity and selectivity. Furthermore, the Ir1Ni SAA is subsequently prepared through precise synthesis techniques and evaluated in the selective hydrogenation of 4‐NS to 4‐aminostyrene (4‐AS). As anticipated, the Ir1Ni SAA demonstrates extraordinary catalytic performance (yield > 96%). In situ FT‐IR experiments and DFT calculations further confirmed that the unique host‐guest metal interaction at the Ir‐Ni interface site of Ir1Ni SAA endows it with excellent 4‐NS selective hydrogenation ability. This work provides valuable insights into enhancing the performance of SAAs catalysts in selective hydrogenation reactions by modulating the host‐guest metal interactions. [ABSTRACT FROM AUTHOR]

Self‐compacting concrete (SCC) is a type of flowable, high‐strength and high‐performance concrete in the construction field, which can flow and compact under its own weight. The damage of concrete is often caused by internal microstructural defects. Nano silica (NS) has excellent pozzolanic properties, and with an appropriate content of NS as auxiliary cementing material, it can promote the generation of C‐S‐H gels in addition to serve as internal filler, thus improves the micro‐scale defects in concrete. This paper extracts data from studies published over the last decade which focus on the application of NS in SCC and discusses the similarities and differences between the studies. Ultimately, a systematic review of the physical and chemical characteristics of NS, and the effect of NS on the workability, mechanical and durability properties of SCC is presented. Based on the review, the most common NS content is 0%–6%, where the negative effect of 0%–6% NS on the workability of SCC can be controlled by increasing the dosage of superplasticizer. The NS content of 2%–3% is optimum for improving the mechanical strength and the ability of SCC to resist water permeability, corrosion, acid and sulfate attacks, elevated temperature as well as shrinkage. [ABSTRACT FROM AUTHOR]

Hydrogen as the most promising alternative energy vector to fossil stands out due to its highly energy density and zero pollution. Extending the hydrogen feedstock from hydrocarbons (e. g., methane) to biomass derived oxygen‐containing compounds (CH3OH, C2H5OH etc.) provides the opportunity for low environmental pollution as well as a promising sustainable energy economy. Recently, ethanol with less toxic and high calorific value than traditional fossil energy (coal, oil and natural gas) has garnered significant attention for ethanol steam reforming (ESR) to produce hydrogen, a key component in fuel cell cogeneration system. This paper reviews recent advances on the catalyst developing strategies including structural constitution control, oxide supports modification, surface topography control and bimetallic interactions, and further discusses the catalytic mechanisms, anti‐carbon deposition and sintering resistance strategies on the ethanol steam reforming (ESR) processes. Finally, the challenges and possible strategies for the development of high‐performance catalysts in terms of fundamental research have been discussed. [ABSTRACT FROM AUTHOR]

Water‐gas shift (WGS) reaction offers a dominating path to hydrogen generation from fossil fuel, in which heterogeneous metal catalysts play a crucial part in this course. This review highlights and summarizes recent developments on theoretical calculations of metal catalysts developed to date, including surface structure (e. g., monometallic and polymetallic systems) and interface structure (e. g., supported catalysts and metal oxide composites), with special emphasis on the characteristics of crystal‐face effect, alloying strategy, and metal‐support interaction. A systematic summarization on reaction mechanism was performed, including redox mechanism, associative mechanism as well as hybrid mechanism; the development on chemical kinetics (e. g., molecular dynamics, kinetic Monte Carlo and microkinetic simulation) was then introduced. At the end, challenges associated with theoretical calculations on metal catalysts toward WGS reaction are discussed and some perspectives on the future advance of this field are provided. [ABSTRACT FROM AUTHOR]

The development of safe lithium‐metal anodes is crucial for the next‐generation rechargeable batteries. To stabilize Li metal anodes, pre‐planting Li nucleation seeds on lithiophilic substrates is an efficient strategy to regulate initial nucleation process of Li metal. Now, activated ultrathin layered double hydroxide (U‐LDHs) are reported as a promising lithiophilic 2D material to realize the uniform deposition of Li metal. The experimental studies and DFT calculations reveal that the active oxygen on U‐LDHs provides abundant atomic‐scale active sites for Li homogeneous nucleation and plating. Moreover, the lithiophilic properties of active oxygen is also related to its coordination environments. This work opens up an opportunity to more accurate regulation and understanding of Li nucleation from atomic‐scale based on 2D ultrathin materials. Li is like oxygen: Active‐oxygen‐enriched layered double hydroxide (LDH) constructed by a facile electrochemical strategy has been proven to be an ideal lithiophilic 2D material, which realizes the uniform deposition of Li metal. This work opens up an opportunity for more accurate regulation and understanding of Li nucleation at the atomic scale based on 2D ultrathin materials. [ABSTRACT FROM AUTHOR]

Single‐atomic electrocatalysts (SACs) have shown great promise in electrocatalysis fields owing to their theoretical maximum atom utilization (100%). Yet still, it is far from expectation in practical applications due to entrapping within supports and blocking by aggregation. Herein, self‐supported carbon nanosheet arrays consisting of single‐atomic Co electrocatalyst (SS‐Co‐SAC) toward oxygen‐involved reaction and zinc–air batteries are reported. Impressively, the as‐synthesized SS‐Co‐SAC gives a markedly enhanced utilization of active sites (≈22.3%@2.3 wt%) as a result of single‐atomic dispersion of Co within a unique nanosheet arrays architecture, which is the largest value among other reported results. Benefiting from the high utilization of active sites, the SS‐Co‐SAC electrode exhibits outstanding electrocatalytic performance for both oxygen reduction reaction (ORR) and oxygen evolution reaction (OER). Notably, the turnover frequency value for ORR is determined to be ≈9.26 s−1, which stands for the highest level among noble metal‐free electrocatalysts reported previously. Moreover, as an air‐cathode for zinc–air batteries with SS‐Co‐SAC, a power density of 195.1 mW cm−2 and a robust durability are achieved. It is believed that this study would guide the future design of highly active and durable single‐atom catalysts for both fundamental research and practical applications. [ABSTRACT FROM AUTHOR]