Engineering of Ag@Pd/Al_(2)O_(3)with varied Pd-shell thickness:Dynamic evolution of ligand and strain effects on acetylene selective hydrogenation

Bimetallic nanoparticles exhibit a synergistic effect that critically depends on their surface composition,but such promotion mechanisms become vague with varying surface compositions.Here,alumina supported Ag@Pd core–shell and PdAg alloy structure with controlled size and surface compositions were prepared to demonstrate synergetic mechanisms,particularly,ligand and strain effects on activity and ethylene selectivity for acetylene hydrogenation.The performance evaluation indicates that Ag@Pd catalysts with well-controlled Pd-shell thickness can effectively lower apparent activation energy and improve ethylene selectivity.Hydrogenation activity increases from 0.019 to 0.062 s^(-1) with decreasing Pd-shell thickness under mild conditions,which is 3–6 times higher than their alloyed and monometallic counterparts.Combined characterizations and density functional theory are conducted to reveal such shell-thickness-dependent performance.The ligand effect arising from Ag alloying in the interface of Ag@Pd2ML observes the strongest binding of acetylene,but it diminished sharply and the strain effect gets more prevailing with increasing shell thickness.The competition of ethylene desorption and deephydrogenation were also investigated to understand the selectivity governing factors,and the selectivity descriptor(0.5BE(C_(2)H_(4))–BE(H))was built to match the contribution of ligand and strain effect on the different surfaces of Pd-Ag bimetallic NPs.The exploration of synergetic mechanisms among bimetallic NPs with varied structure and surface compositions in this work can help us to deepen the understanding catalyst structure–activity relationship and provide a feasible way to optimize the overall catalytic performance.

Strain effects on Li^(+) diffusion in solid electrolyte interphases:A molecular dynamics study

Dilithium ethylene dicarbonate(Li_(2)EDC) and dilithium butylene dicarbonate(Li_(2)BDC) are the common organic compositions of the solid electrolyte interphase(SEI) layers in rechargeable lithium-ion batteries.The Li^(+) diffusion in the amorphous and ordered phases of Li_(2) EDC and Li_(2) BDC under various strains has been investigated by using molecular dynamics simulations.It is found that different strains lead to diverse changes in Li^(+) diffusivity.The tensile strain makes the Li+diffusion coefficients increase in amorphous and ordered Li_(2)EDC or Li_(2) BDC,and the compressive strain makes the Li+diffusion coefficients decrease in them.The average Li+coordination number calculation,ion conductivity calculation and the calculation of the residence autocorrelation function in amorphous and ordered Li_(2)EDC or Li_(2)BDC are performed to further analyze the strain effects on Li^(+) transport in them.The factors influencing Li^(+) diffusion in amorphous and ordered Li_(2)EDC or Li_(2) BDC under the strain are discussed.

Strain Effects on Properties of Phosphorene and Phosphorene Nanoribbons: a DFT and Tight Binding Study

We perform comprehensive density functional theory calculations of strain effect on electronic structure of black phosphorus（BP） and on BP nanoribbons. Both uniaxial and biaxial strain are applied, and the dramatic change of BP＇s band structure is observed. Under 0-8% uniaxial strain, the band gap can be modulated in the range of 0.55-1.06 eV, and a direct-indirect band gap transition causes strain over 4% in the y direction. Under 0-8% biaxial strain, the band gap can be modulated in the range of 0.35-1.09 eV, and the band gap maintains directly.Applying strain to BP nanoribbon, the band gap value reduces or enlarges markedly either zigzag nanoribbon or armchair nanoribbon. Analyzing the orbital composition and using a tight-binding model we ascribe this band gap behavior to the competition between effects of different bond lengths on band gap. These results would enhance our understanding on strain effects on properties of BP and phosphorene nanoribbon.

The role of strain in oxygen evolution reaction

The oxygen evolution reaction(OER)is a crucial step in metal-air batteries and water splitting technologies,playing a significant role in the efficiency and achievable heights of these two technologies.However,the OER is a four-step,four-electron reaction,and its slow kinetics result in high overpotentials,posing a challenge.To address this issue,numerous strategies involving modified catalysts have been proposed and proven to be highly efficient.In these strategies,the introduction of strain has been widely reported because it is generally believed to effectively regulate the electronic structure of metal sites and alter the adsorption energy of catalyst surfaces with reaction intermediates.However,strain has many other effects that are not well known,making it an important yet unexplored area.Based on this,this review provides a detailed introduction to the various roles of strain in OER.To better explain these roles,the review also presents the definition of strain and elucidates the potential mechanisms of strain in OER based on the d-band center theory and adsorption volcano plot.Additionally,the review showcases various ways of introducing strain in OER through examples reported in the latest literature,aiming to provide a comprehensive perspective for the development of strain engineering.Finally,the review analyzes the appropriate proportion of strain introduction,compares compressive and tensile strain,and examines the impact of strain on stability.And the review offers prospects for future research directions in this emerging field.

Effect of strain on structure and electronic properties of monolayer C_(4)N_(4)

The first-principles calculations are performed to examine structural,mechanical,and electronic properties at large strain for a monolayer C_(4)N_(4),which has been predicted as an anchoring promising material to attenuate shuttle effect in Li–S batteries stemming from its large absorption energy and low diffusion energy barrier.Our results show that the ideal strengths of C_(4)N_(4)under tension and pure shear deformation conditions reach 13.9 GPa and 12.5 GPa when the strains are 0.07 and 0.28,respectively.The folded five-membered rings and diverse bonding modes between carbon and nitrogen atoms enhance the ability to resist plastic deformation of C_(4)N_(4).The orderly bond-rearranging behaviors under the weak tensile loading path along the[100]direction cause the impressive semiconductor–metal transition and inverse semiconductor–metal transition.The present results enrich the knowledge of the structure and electronic properties of C_(4)N_(4)under deformations and shed light on exploring other two-dimensional materials under diverse loading conditions.

Understanding of strain effects in the electrochemical reduction of CO_2:Using Pd nanostructures as an ideal platform

With the support by the National Natural Science Foundation of China,a collaborative study by the research groups led by Prof.Zeng Jie(曾杰)and Prof.Yang Jinlong(杨金龙),both from Hefei National Laboratory for Physical Sciences at the Microscale,University of Science and Technology of China,

Experimental investigation of rigid confinement effects of radial strain on dynamic mechanical properties and failure modes of concrete

In this study,to confirm the effect of confining pressure on dynamic mechanical behavior and failure modes of concrete,a split Hopkinson pressure bar dynamic loading device was utilized to perform dynamic compressive experiments under confined and unconfined conditions.The confining pressure was achieved by applying a lateral metal sleeve on the testing specimen which was loaded in the axial direction.The experimental results prove that dynamic peak axial stress,dynamic peak lateral stress,and peak axial strain of concrete are strongly sensitive to the strain rate under confined conditions.Moreover,the failure patterns are significantly affected by the stress-loading rate and confining pressure.Concrete shows stronger strain rate effects under an unconfined condition than that under a confined condition.More cracks are created in concrete subjected to uniaxial dynamic compression at a higher strain rate,which can be explained by a thermal-activated mechanism.By contrast,crack generation is prevented by confinement.Fitting formulas of the dynamic peak stress and dynamic peak axial strain are established by considering strain rate effects(50–250 s-1)as well as the dynamic confining increase factor(DIFc).

MODE Ⅰ CRACK TIP FIELD WITH STRAIN GRADIENT EFFECTS

A plane strain mode 1 crack tip field with strain gradient effects is investigated.A new strain gradient theory is used.An elastic-power law hardening strain gradient material is considered and two hardening laws,i.e.a separation law and an integration law are used respectively.As for the material with the separation law hardening,the angular distributions of stresses are consistent with the HRR field,which differs from the stress results;the angular distributions of couple stresses are the same as the couple stress results.For the material with the integration law hardening,the stress field and the couple stress field can not exist simultaneously,which is the same as the conclusion,but for the stress dominated field,the an- gular distributions of stresses are consistent with the HRR field;for the couple stress dominated field,the an- gular distributions of couple stresses are consistent with those in Ref.However,the increase in stresses is not observed in strain gradient plasticity because the present theory is based on the rotation gradient of the deformation only,while the crack tip field of mode 1 is dominated by the tension gradient,which will be shown in another paper.

MODE Ⅰ AND MODE Ⅱ CRACK TIP ASYMPTOTIC FIELDS WITH STRAIN GRADIENT EFFECTS

The strain gradient effect becomes significant when the size of frac- ture process zone around a crack tip is comparable to the intrinsic material length l, typically of the order of microns. Using the new strain gradient deformation theory given by Chen and Wang, the asymptotic fields near a crack tip in an elastic-plastic material with strain gradient effects are investigated. It is established that the dom- inant strain field is irrotational. For mode Ⅰ plane stress crack tip asymptotic field, the stress asymptotic field and the couple stress asymptotic field can not exist si- multaneously. In the stress dominated asymptotic field, the angular distributions of stresses are consistent with the classical plane stress HRR field; In the couple stress dominated asymptotic field, the angular distributions of couple stresses are consistent with that obtained by Huang et al. For mode Ⅱ plane stress and plane strain crack tip asymptotic fields, only the stress-dominated asymptotic fields exist. The couple stress asymptotic field is less singular than the stress asymptotic fields. The stress asymptotic fields are the same as mode Ⅱ plane stress and plane strain HRR fields, respectively. The increase in stresses is not observed in strain gradient plasticity for mode Ⅰ and mode Ⅱ, because the present theory is based only on the rotational gradi- ent of deformation and the crack tip asymptotic fields are irrotational and dominated by the stretching gradient.

Pathogenic effects of O-polysaccharide from Shigella flexneri strain

AIM To investigate the specific pathogenesis ofO-polysaccharide (O--PS) which is on the outermembrane of lipopolysaccharides (LPS) fromShigella fi^eri.METHODS The O--PS was isolated and purifiedfrom Shigella nexneri 5 MgoT by enzymatichydrolysis and gel chromatography. Effects ofO--PS were observed by in vitro experiment,(HeLa cell Culture ), and in vivo experiment(rabbit lieal loop assay).RESULTS ID vitro and in vivo e-cP6riments withthe purified O--PS from Shigells flexnefi revealedthat the O--PS alone was toxic to Hela cells andcaused mucosal inflammation and hemorrhagicexudation in lieal loop of rabbit.DISCUSSION O--PS might b6 one of the factorscausing diarrhea and its mechanism wasdifferent from endotoxin reaction of LPS. Themolecular mechanism of O-PS need furtherstudies.

Acetic acid-assisted mild dealloying of fine CuPd nanoalloys achieving compressive strain toward high-efficiency oxygen reduction and ethanol oxidation electrocatalysis

Dealloying by which the transition metal is partially or completely leached from an alloy precursor is an effective way to optimize the fundamental effects for further enhancing the electrocatalysis of a catalyst.Herein,to address the deficiencies associated with the commonly used dealloying methods,for example,electrochemical and sulfuric acid/nitric acid treatment,we report an acetic acid-assisted mild strategy to dealloy Cu atoms from the outer surface layers of CuPd alloy nanoparticles to achieve high-efficiency electrocatalysis for oxygen reduction and ethanol oxidation in an alkaline electrolyte.The leaching of Cu atoms by acetic acid exerts an additional compressive strain effect on the surface layers and exposes more active Pd atoms,which is beneficial for boosting the catalytic performance of a dealloyed catalyst for the oxygen reduction reaction(ORR)and the ethanol oxidation reaction(EOR).In particular,for ORR,the CuPd nanoparticles with a Pd/Cu molar ratio of 2:1 after acetic dealloying show a half-wave potential of 0.912 V(vs.RHE)and a mass activity of 0.213 AmgPd^(-1) at 0.9 V,respectively,while for EOR,the same dealloyed sample has a mass activity and a specific activity of 8.4 Amg^(-1) and 8.23 mA cm^(-2),respectively,much better than their dealloyed counterparts at other temperatures and commercial Pd/C as well as a Pt/C catalyst.

Molecular dynamics study on the dependence of thermal conductivity on size and strain in GaN nanofilms

The thermal conductivity of GaN nanofilm is simulated by using the molecular dynamics(MD)method to explore the influence of the nanofilm thickness and the pre-strain field under different temperatures.It is demonstrated that the thermal conductivity of GaN nanofilm increases with the increase of nanofilm thickness,while decreases with the increase of temperature.Meanwhile,the thermal conductivity of strained GaN nanofilms is weakened with increasing the tensile strain.The film thickness and environment temperature can affect the strain effect on the thermal conductivity of GaN nanofilms.In addition,the analysis of phonon properties of GaN nanofilm shows that the phonon dispersion and density of states of GaN nanofilms can be significantly modified by the film thickness and strain.The results in this work can provide the theoretical supports for regulating the thermal properties of GaN nanofilm through tailoring the geometric size and strain engineering.

Strain tunable band structure of a new 2D carbon allotrope C568

Recently,C568 has emerged as a new carbon allotrope,which shows semiconducting properties with a band gap around 1 eV and has attracted much attention.In this work,the external strain effects on the electronic properties of C568 have been studied theoretically through first-principle calculations.The numerical results show that while in-plane uniaxial and biaxial strains both reduces the band gap of C568 in case of tensile strain,their effects are quite different in the case of compressive strain.With increasing compressive uniaxial strain,the band gap of C568 first increases,and then dramatically decreases.In contrast,the application of compressive biaxial strain up to -10% only leads to a slight increase of band gap.Moreover,an indirect-todirect gap transition can be realized under both types of compressive strain.The results also show that the optical anisotropy of C568 can be induced under uniaxial strain,while biaxial strain does not cause such an effect.These results indicate good strain tunability of the band structure of C568,which could be helpful for the design and optimization of C568-based nanodevices.

Strain-rate effect on initial crush stress of irregular honeycomb under dynamic loading and its deformation mechanism

The seemingly contradictory understandings of the initial crush stress of cellular materials under dynamic loadings exist in the literature, and a comprehensive analysis of this issue is carried out with using direct information of local stress and strain. Local stress/strain calculation methods are applied to determine the initial crush stresses and the strain rates at initial crush from a cell-based finite element model of irregular honeycomb under dynamic loadings. The initial crush stress under constant-velocity compression is identical to the quasi-static one, but less than the one under direct impact, i.e. the initial crush stresses under different dynamic loadings could be very different even though there is no strain-rate effect of matrix material. A power-law relation between the initial crush stress and the strain rate is explored to describe the strain-rate effect on the initial crush stress of irregular honeycomb when the local strain rate exceeds a critical value, below which there is no strain-rate effect of irregular honeycomb. Deformation mechanisms of the initial crush behavior under dynamic loadings are also explored.The deformation modes of the initial crush region in the front of plastic compaction wave are different under different dynamic loadings.

Dependence of flow strength and deformation mechanisms in common wrought and die cast magnesium alloys on orientation,strain rate and temperature

The controlling plastic deformation mechanisms(i.e.slip or twinning)and the structural crash performance of Mg alloys are strongly influenced by loading mode,texture and microstructure.This paper summarizes the main results from an experimental program to assess these effects for commercial Mg alloy extrusions(AM30 and AZ31),sheet(AZ31),and high pressure die castings(HPDC,AM50 and AM60).Uniaxial tensile and compressive tests were performed over a wide range of strain rate and temperature(i.e.0.00075–2800 s^(−1) and 100℃ to−150℃)using conventional servo-hydraulic and high-strain-rate universal test machines and a split-Hopkinson-bar(SHB)apparatus.In primarily-slip-dominant deformation,the true stress–strain curves showed approximate power-law behavior,and the effects of strain rate and temperature on yield strength could be approximately described by constitutive equations linearly dependent on the rate parameter,Tln(5.3×10^(7)/ɛ˙)where T is test temperature in Kelvin andɛ˙is strain rate in s^(−1).In primarily-twin-dominant deformation,the effects of strain rate and temperature on yield and initial flow stress were negligible or small from quasi-static to 2800 s^(−1) owing to the athermal characteristics of mechanical twinning;the effects may become more pronounced with exhaustion of twinning and increasing proportion of slip.

Strain Effect of Manganin Transverse Piezoresistive Gauge and Measurement of Dynamic Transverse Stresses

Manganin piezoresistive gauges have been extensively used in dynamic stress measurement for decades.It is noted,however,that when used to measure transverse stresses,considerable strain effect is caused as the consequence of change of electrical resistance resulted from bending of wires in the longitudinal-strain-experiencing sensing element of the gauge,a phenomenon discussed in this paper theoretically as well as experimentally.This effect yields unwanted signals to blend with output piezoresistive signals and is not negligible,hence decreases measurement accuracy sizably if not properly handled.To overcome this drawback,a new type of manganin transverse piezoresistive gauge has been developed by authors of this paper,which can reduce the resistance increment to acceptable low level so as to effectively bring the adverse effect under control.

Stress-state dependence of dynamic strain aging:Thermal hardening and blue brittleness

This study aims to discover the stress-state dependence of the dynamic strain aging(DSA)effect on the deformation and fracture behavior of high-strength dual-phase(DP)steel at different deformation temperatures(25-400°C)and reveal the damage mechanisms under these various configurations.To achieve different stress states,predesigned specimens with different geometric features were used.Scanning electron microscopy was applied to analyze the fracture modes(e.g.,dimple or shear mode)and underlying damage mechanism of the investigated material.DSA is present in this DP steel,showing the Portevin-Le Chatelier(PLC)effect with serrated flow behavior,thermal hardening,and blue brittleness phenomena.Results show that the stress state contributes distinctly to the DSA effect in terms of the magnitude of thermal hardening and the pattern of blue brittleness.Either low stress triaxiality or Lode angle parameter promotes DSA-induced blue brittleness.Accordingly,the damage mechanisms also show dependence on the stress states in conjunction with the DSA effect.

Strain-modulated ultrafast magneto-optic dynamics of graphene nanoflakes decorated with transition-metal atoms

We perform first-principles calculations and coherent laser-matter interaction analyses to investigate the laser-induced ultrafast spin flip on graphene nanoflakes(GNFs)with transition metal elements attached on the boundary[TM&GNFs(TM=Fe,Co,Ni)].It is shown that the spin-flip process on TM&GNFs is highly influenced by the involved element species and the position attached to the nanoflakes.Furthermore,taking Ni&GNF as an example,the first-principles tensile test predicts that the variation of the C-Ni bond length plays an important role in the spin density distribution,especially for the low-lying magnetic states,and can therefore dominate the spin-flip processes.The fastest spin-flip scenario is achieved within 80 fs in a Ni&GNF structure under 10%tensile strain along the C-Ni bond.The local deformation modulation of spin flip provides the precursory guidance for further study of ultrafast magnetization control in GNFs,which could lead to potential applications in future integrated straintronic devices.

Revealing the A1g-type strain effect on superconductivity and nematicity in FeSe thin flake

The driving mechanism of nematicity and its twist with superconductivity in iron-based superconductors are still under debate.Recently,a dominant B1g-type strain effect on superconductivity is observed in underdoped iron-pnictides superconductors Ba(Fe_(1-x)Co_(x))_(2)As_(2),suggesting a strong interplay between nematicity and superconductivity.Since the long-range spin order is absent in FeSe superconductor,whether a similar strain effect could be also observed or not is an interesting question.Here,by utilizing a flexible film as substrate,we successfully achieve a wide-range-strain tuning of FeSe thin flake,in which both the tensile and compressive strain could reach up to~0.7%,and systematically study the strain effect on both superconducting and nematic transition(T_(c)and Ts)in the FeSe thin flake.Our results reveal a predominant A1g-type strain effect on T_(c).Meanwhile,Ts exhibits a monotonic anti-correlation with T_(c)and the maximum T_(c)reaches to 12 K when Ts is strongly suppressed under the maximum compressive strain.Finally,in comparison with the results in the underdoped Ba(Fe_(1-x)Co_(x))_(2)As_(2),the absence of B1g-type strain effect in FeSe further supports the role of stripe-type spin fluctuations on superconductivity.In addition,our work also supports that the orbital degree of freedom plays a key role to drive the nematic transition in FeSe.

Effect of strain on charge density wave order inα-U

The effect of strain on charge density wave(CDW)order inα-U is investigated within the framework of relativistic density-functional theory.The energetical stability ofα-U with CDW distortion is enhanced by the tensile strain along a and b axes,which is similar to the case of negative pressure and normal.However,the tensile strain along c axis suppresses the energetical stability of CDW phase.This abnormal effect could be understood from the emergence of a new onedimensional atomic chain along c axis inα-U.Furthermore,this effect is supported by the calculations of Fermi surface and phonon mode,in which the topological objects and the dynamical instability show opposite behaviors between strains along a/b and c axes.