Ultrathin Nanotube Structure for Mass-Efficient and Durable Oxygen Reduction Reaction Catalysts in PEM Fuel Cells.

It remains a challenge for platinum-based oxygen reduction reaction catalysts to simultaneously possess high mass activity and high durability in proton-exchange-membrane fuel cells. Herein, we report ultrathin holey nanotube (UHT)-structured Pt-M (M = Ni, Co) alloy catalysts that achieve unprecedented comprehensive performance. The nanotubes have ultrathin walls of 2-3 nm and construct self-supporting network-like catalyst layers with thicknesses of less than 1 µm, which have efficient mass transfer and 100% surface exposure, thus enabling high utilization of Pt atoms. Combined with the high intrinsic activity produced by the alloying effect, the catalysts achieve high mass activity. Moreover, the nanotube structure not only avoids the agglomeration problem of nanoparticles, but the low curvature of the tube wall also gives UHT a low surface energy (less than 1/3 of that of the same size nanoparticle), so UHT is more resistant to the Ostwald ripening and is stable. For the first time, the U.S. DOE mass activity target and dual durability targets for load and start-stop cycles are achieved on one catalyst. This study provides an effective structural strategy for the preparation of electrocatalysts with high atomic efficiency and excellent durability.

Twin and dislocation mechanisms in tensile W single crystal with temperature change: a molecular dynamics study.

Molecular dynamics simulations are performed to investigate the orientation and temperature dependence of tensile response in single crystal W. It is found that W single crystal exhibits distinct temperature-dependent deformation behaviors along different orientations. With increasing temperature, the yield strain in the [001] orientation increases, while those in [110] and [111] orientations first increase and then decrease. The tensile deformations along orientations close to [001] are found to be dominated by twinning; the nucleation and growth of twins are accomplished through the nucleation and glide of ⅙111 partial dislocations on {112} planes. In contrast, the deformations along orientations close to [110] and [111] are found to be dominated by the slip of ½111 full dislocations, which move in a stay-and-go fashion. Moreover, intermediate deformation behaviors, which may become unstable at high temperatures, are observed for some intervening orientations. The distinct deformation behaviors of W along different orientations are rationalized based on the twinning-antitwinning asymmetry of ⅙111 partial dislocations on {112} planes.

Sketch2Human: Deep Human Generation with Disentangled Geometry and Appearance Constraints.

Geometry- and appearance-controlled full-body human image generation is an interesting but challenging task. Existing solutions are either unconditional or dependent on coarse conditions (e.g., pose, text), thus lacking explicit geometry and appearance control of body and garment. Sketching offers such editing ability and has been adopted in various sketch-based face generation and editing solutions. However, directly adapting sketch-based face generation to full-body generation often fails to produce high-fidelity and diverse results due to the high complexity and diversity in the pose, body shape, and garment shape and texture. Recent geometrically controllable diffusion-based methods mainly rely on prompts to generate appearance. It is hard to balance the realism and the faithfulness of their results to the sketch when the input is coarse. This work presents Sketch2Human, the first system for controllable full-body human image generation guided by a semantic sketch (for geometry control) and a reference image (for appearance control). Our solution is based on the latent space of StyleGAN-Human with inverted geometry and appearance latent codes as input. Specifically, we present a sketch encoder trained with a large synthetic dataset sampled from StyleGAN-Human's latent space and directly supervised by sketches rather than real images. Considering the entangled information of partial geometry and texture in StyleGAN-Human and the absence of disentangled datasets, we design a novel training scheme that creates geometry-preserved and appearance-transferred training data to tune a generator to achieve disentangled geometry and appearance control. Although our method is trained with synthetic data, it can also handle hand-drawn sketches. Qualitative and quantitative evaluations demonstrate the superior performance of our method to state-of-the-art methods.

Adsorption Performance and Mechanisms of Tetracycline on Clay Minerals in Estuaries and Nearby Coastal Areas.

Clay minerals in sediments have strong adsorption capacities for pollutants, but their role in the distribution of antibiotics in estuaries and nearby coastal areas is unclear. We evaluated the clay mineral montmorillonite (SWy-2) adsorption capacity for tetracycline (TC). We assessed the adsorption capacity of SWy-2 for TC by measuring the removal percentage of 30 mg/L TC over time. The effects of pH and ionic strength on the TC adsorption onto SWy-2 were investigated. We analyzed the kinetics of TC adsorption using a pseudo-second-order model and determined the adsorption isotherm using the Langmuir equation. SWy-2 particles were characterized using zeta potential, Fourier transform infrared (FTIR), and X-ray diffraction (XRD) analyses before and after TC adsorption. The removal percentage of 30 mg/L TC by SWy-2 reached 70.76% within 0.25 h and gradually increased to 78.64% at 6 h. TC adsorption was influenced by pH and ionic strength, where low pH enhanced and high ionic strength reduced the adsorption. The kinetics of TC adsorption followed a pseudo-second-order model, and the adsorption isotherm adhered to the Langmuir equation. The saturated adsorption capacity (qmax) of SWy-2 for TC was 227.27 mg/g. Zeta potential, FTIR, and XRD analyses confirmed that electrostatic interactions and chemical bonds played a significant role in the TC adsorption by SWy-2. SWy-2 clay mineral exhibits a substantial adsorption capacity for TC, indicating its potential as an effective sorbent to mitigate antibiotic contamination in estuaries and nearby coastal areas. The observed effects of pH and ionic strength on TC adsorption have implications for the environmental fate and transport of antibiotics. The pseudo-second-order kinetic model and Langmuir isotherm equation provide valuable insights into the adsorption behavior and capacity of TC on SWy-2. Characterization analyses support the involvement of electrostatic interactions and chemical bonds in the SWy-2-TC adsorption mechanism.

Revealing Distance-Dependent Synergy between MnCo2O4 and Co-N-C in Boosting the Oxygen Reduction Reaction.

Synergistic effects have been applied to a variety of hybrid electrocatalysts to improve their activity and selectivity. Understanding the synergistic mechanism is crucial for the rational design of these types of catalysts. Here, we synthesize a MnCo2O4/Co-N-C hybrid electrocatalyst for the oxygen reduction reaction (ORR) and systematically investigate the synergy between MnCo2O4 nanoparticles and Co-N-C support. Theoretical simulations reveal that the synergy is closely related to the distance between active sites. For a pair of remote active sites, the ORR proceeds through the known 2e- + 2e- relay catalysis while the direct 4e- ORR occurs on a pair of adjacent active sites. Therefore, the formation of the undesired byproduct (H2O2) is inhibited at the interface region between MnCo2O4 and Co-N-C. This synergistic effect is further verified on an anion-exchange membrane fuel cell. The findings deepen the understanding of synergistic catalysis and will provide guidance for the rational design of hybrid electrocatalysts.

Mg-MOF-74 Derived Defective Framework for Hydrogen Storage at Above-Ambient Temperature Assisted by Pt Catalyst.

Metal-organic frameworks (MOFs) are promising candidates for room-temperature hydrogen storage materials after modification, thanks to their ability to chemisorb hydrogen. However, the hydrogen adsorption strength of these modified MOFs remains insufficient to meet the capacity and safety requirements of hydrogen storage systems. To address this challenge, a highly defective framework material known as de-MgMOF is prepared by gently annealing Mg-MOF-74. This material retains some of the crystal properties of the original Mg-MOF-74 and exhibits exceptional hydrogen storage capacity at above-ambient temperatures. The MgO5 knots around linker vacancies in de-MgMOF can adsorb a significant amount of dissociated and nondissociated hydrogen, with adsorption enthalpies ranging from -22.7 to -43.6 kJ mol-1, indicating a strong chemisorption interaction. By leveraging a spillover catalyst of Pt, the material achieves a reversible hydrogen storage capacity of 2.55 wt.% at 160 °C and 81 bar. Additionally, this material offers rapid hydrogen uptake/release, stable cycling, and convenient storage capabilities. A comprehensive techno-economic analysis demonstrates that this material outperforms many other hydrogen storage materials at the system level for on-board applications.

Oxidation of the two-phase Nb/Nb5Si3 composite: the role of energetics, thermodynamics, segregation, and interfaces.

Oxidation behavior of the two-phase Nb/Nb(5)Si(3) composite is of significant importance for the potential applications of the composite at high-temperature conditions. We investigate the atomic-scale oxidation mechanism of the Nb/Nb(5)Si(3) composite with first-principles density-functional theory and thermodynamics analysis. In particular, the effects of energetics, thermodynamics, segregation, and interfaces are identified. The clean composite surface is found to be composed of both Nb(110) and Si-terminated Nb(5)Si(3)(001). Energetics and thermodynamics calculations show that, during the oxidation process, the Nb(110) surface is oxidized first, followed by the segregation of niobium of the Nb(5)Si(3)(001) surface and subsequent oxidation of the Nb element of Nb(5)Si(3). High coverage of oxygen results in dissolved oxygen in bulk Nb through the diffusion of oxygen in the surface and at the interface. The theoretical investigation also provides an explanation, at the atomic-scale, for the experimental observation that the oxidation layer is essentially composed of niobium oxide and almost free of silicon. Furthermore, the methodology of this work can be applied to investigations of the oxidation behavior of other two-phase and multi-phase composites.

ReenactArtFace: Artistic Face Image Reenactment.

Large-scale datasets and deep generative models have enabled impressive progress in human face reenactment. Existing solutions for face reenactment have focused on processing real face images through facial landmarks by generative models. Different from real human faces, artistic human faces (e.g., those in paintings, cartoons, etc.) often involve exaggerated shapes and various textures. Therefore, directly applying existing solutions to artistic faces often fails to preserve the characteristics of the original artistic faces (e.g., face identity and decorative lines along face contours) due to the domain gap between real and artistic faces. To address these issues, we present ReenactArtFace, the first effective solution for transferring the poses and expressions from human videos to various artistic face images. We achieve artistic face reenactment in a coarse-to-fine manner. First, we perform 3D artistic face reconstruction, which reconstructs a textured 3D artistic face through a 3D morphable model (3DMM) and a 2D parsing map from an input artistic image. The 3DMM can not only rig the expressions better than facial landmarks but also render images under different poses/expressions as coarse reenactment results robustly. However, these coarse results suffer from self-occlusions and lack contour lines. Second, we thus perform artistic face refinement by using a personalized conditional adversarial generative model (cGAN) fine-tuned on the input artistic image and the coarse reenactment results. For high-quality refinement, we propose a contour loss to supervise the cGAN to faithfully synthesize contour lines. Quantitative and qualitative experiments demonstrate that our method achieves better results than the existing solutions.

Single-crystal ZrCo nanoparticle for advanced hydrogen and H-isotope storage.

Hydrogen-isotope storage materials are essential for the controlled nuclear fusion. However, the currently used smelting-ZrCo alloy suffers from rapid degradation of performance due to severe disproportionation. Here, we reveal a defect-derived disproportionation mechanism and report a nano-single-crystal strategy to solve ZrCo's problems. Single-crystal nano-ZrCo is synthesized by a wet-chemistry method and exhibits excellent comprehensive hydrogen-isotope storage performances, including ultrafast uptake/release kinetics, high anti-disproportionation ability, and stable cycling, far superior to conventional smelting-ZrCo. Especially, a further incorporation of Ti into nano-ZrCo can almost suppress the disproportionation reaction. Moreover, a mathematical relationship between dehydrogenation temperature and ZrCo particle size is established. Additionally, a microwave method capable of nondestructively detecting the hydrogen storage state of ZrCo is developed. The proposed disproportionation mechanism and anti-disproportionation strategy will be instructive for other materials with similar problems.

Voxel-Mesh Network for Geodesic-Aware 3D Semantic Segmentation of Indoor Scenes.

In recent years, sparse voxel-based methods have become the state-of-the-arts for 3D semantic segmentation of indoor scenes, thanks to the powerful 3D CNNs. Nevertheless, being oblivious to the underlying geometry, voxel-based methods suffer from ambiguous features on spatially close objects and struggle with handling complex and irregular geometries due to the lack of geodesic information. In view of this, we present Voxel-Mesh Network (VMNet), a novel 3D deep architecture that operates on the voxel and mesh representations leveraging both the Euclidean and geodesic information. Intuitively, the Euclidean information extracted from voxels can offer contextual cues representing interactions between nearby objects, while the geodesic information extracted from meshes can help separate objects that are spatially close but have disconnected surfaces. To incorporate such information from the two domains, we design an intra-domain attentive module for effective feature aggregation and an inter-domain attentive module for adaptive feature fusion. Experimental results validate the effectiveness of VMNet: specifically, on the challenging ScanNet dataset for large-scale segmentation of indoor scenes, it outperforms the state-of-the-art SparseConvNet and MinkowskiNet (74.6% vs 72.5% and 73.6% in mIoU) with a simpler network structure (17M vs 30M and 38M parameters).

Iron atom-cluster interactions increase activity and improve durability in Fe-N-C fuel cells.

Simultaneously increasing the activity and stability of the single-atom active sites of M-N-C catalysts is critical but remains a great challenge. Here, we report an Fe-N-C catalyst with nitrogen-coordinated iron clusters and closely surrounding Fe-N4 active sites for oxygen reduction reaction in acidic fuel cells. A strong electronic interaction is built between iron clusters and satellite Fe-N4 due to unblocked electron transfer pathways and very short interacting distances. The iron clusters optimize the adsorption strength of oxygen reduction intermediates on Fe-N4 and also shorten the bond amplitude of Fe-N4 with incoherent vibrations. As a result, both the activity and stability of Fe-N4 sites are increased by about 60% in terms of turnover frequency and demetalation resistance. This work shows the great potential of strong electronic interactions between multiphase metal species for improvements of single-atom catalysts.

Electronic Mechanism of Martensitic Transformation in Nb-doped NiTi Alloys: A First-Principles Investigation.

The effect of Nb on the crystal structures and electronic mechanism of martensitic transformation in Ni50Ti50-x Nb x alloys is investigated by first principles. The lattice parameters, the formation energy, the middle eigenvalue of the transformation stretch tensor (λ2), and the energy difference between the parent and martensite (ΔE) as a function of Nb content x (x = 0, 2.08, 6.25, 8.33, 10.42, 12.5, 18.75) are calculated. Lattice parameters increase with the increase of Nb content. The formation energies of the parent B2 phase, martensite orthorhombic B19, and monoclinic B19' increase with the increase of Nb content. It is also found that at ≤10.42 at. % Nb, the martensite stable phase is monoclinic structure B19'; at >10.42 at. % Nb, the orthorhombic crystal structure B19 is formed. The energy difference between the parent and martensite means that the transformation temperature decreases with increasing Nb concentration at Nb ≤ 10.42 at. % and increases at >10.42 at. % Nb. The λ2 of the NiTiNb alloys have the same value of about 0.95 with low Nb content. Furthermore, the electronic structure mechanisms behind the martensitic transformations are discussed in detail based on the density of states.

Hydrogen storage in incompletely etched multilayer Ti2CTx at room temperature.

Hydrogen storage materials are the key to hydrogen energy utilization. However, current materials can hardly meet the storage capacity and/or operability requirements of practical applications. Here we report an advancement in hydrogen storage performance and related mechanism based on a hydrofluoric acid incompletely etched MXene, namely, a multilayered Ti2CTx (T is a functional group) stack that shows an unprecedented hydrogen uptake of 8.8 wt% at room temperature and 60 bar H2. Even under completely ambient conditions (25 °C, 1 bar air), Ti2CTx is still able to retain ~4 wt% hydrogen. The hydrogen storage is stable and reversible in the material, and the hydrogen release is controllable by pressure and temperature below 95 °C. The storage mechanism is deduced to be a nanopump-effect-assisted weak chemisorption in the sub-nanoscale interlayer space of the material. Such a storage approach provides a promising strategy for designing practical hydrogen storage materials.

High-Entropy Atomic Layers of Transition-Metal Carbides (MXenes).

High-entropy materials (HEMs) have great potential for energy storage and conversion due to their diverse compositions, and unexpected physical and chemical features. However, high-entropy atomic layers with fully exposed active sites are difficult to synthesize since their phases are easily segregated. Here, it is demonstrated that high-entropy atomic layers of transition-metal carbide (HE-MXene) can be produced via the selective etching of novel high-entropy MAX (also termed Mn +1 AXn (n = 1, 2, 3), where M represents an early transition-metal element, A is an element mainly from groups 13-16, and X stands for C and/or N) phase (HE-MAX) (Ti1/5 V1/5 Zr1/5 Nb1/5 Ta1/5 )2 AlC, in which the five transition-metal species are homogeneously dispersed into one MX slab due to their solid-solution feature, giving rise to a stable transition-metal carbide in the atomic layers owing to the high molar configurational entropy and correspondingly low Gibbs free energy. Additionally, the resultant high-entropy MXene with distinct lattice distortions leads to high mechanical strain into the atomic layers. Moreover, the mechanical strain can efficiently guide the nucleation and uniform growth of dendrite-free lithium on HE-MXene, achieving a long cycling stability of up to 1200 h and good deep stripping-plating levels of up to 20 mAh cm-2 .

Selective Etching Quaternary MAX Phase toward Single Atom Copper Immobilized MXene (Ti3C2Clx) for Efficient CO2 Electroreduction to Methanol.

Single atom catalysts possess attractive electrocatalytic activities for various chemical reactions owing to their favorable geometric and electronic structures compared to the bulk counterparts. Herein, we demonstrate an efficient approach to producing single atom copper immobilized MXene for electrocatalytic CO2 reduction to methanol via selective etching of hybrid A layers (Al and Cu) in quaternary MAX phases (Ti3(Al1-xCux)C2) due to the different saturated vapor pressures of Al- and Cu-containing products. After selective etching of Al in the hybrid A layers, Cu atoms are well-preserved and simultaneously immobilized onto the resultant MXene with dominant surface functional group (Clx) on the outmost Ti layers (denoted as Ti3C2Clx) via Cu-O bonds. Consequently, the as-prepared single atom Cu catalyst exhibits a high Faradaic efficiency value of 59.1% to produce CH3OH and shows good electrocatalytic stability. On the basis of synchrotron-based X-ray absorption spectroscopy analysis and density functional theory calculations, the single atom Cu with unsaturated electronic structure (Cuδ+, 0 < δ < 2) delivers a low energy barrier for the rate-determining step (conversion of HCOOH* to absorbed CHO* intermediate), which is responsible for the efficient electrocatalytic CO2 reduction to CH3OH.

Atomic structure and adhesion of the Nb(001)/α-Nb5Si3(001) interface: a first-principles study.

The density functional calculations have been performed to study the Nb(001) and α-Nb5Si3(001) surfaces as well as the interface properties of Nb(001)/α-Nb5Si3(001). The surface energy of the Nb(001) surface is about 2.25 J m (- 2). The calculated cleavage energies of bulk Nb5Si3 are 5.103 J m (- 2) and 5.787 J m (- 2) along (001) planes with the breaking of Nb-Si and Nb-NbSi bonds, respectively. For the Nb(001)/α-Nb5Si3(001) models, the Nb atoms in the interface region initially belonging to body centered cubic metal Nb are twisted to the position of the Nb atom layer in Nb5Si3 and the interlayer distance is similar to that of bulk Nb5Si3 after being fully relaxed. The ideal work of adhesion of the Nb(001)/Nb5Si3(001) interface is calculated and compared to those of bulk Nb and Nb5Si3. The results show that the bulk Nb5Si3 has the largest work of adhesion, the bcc Nb ranks second and the interface ranks last. Moreover, the Nb-Si bond is weaker than Nb-NbSi and Nb-Nb bonds in the interface, which means that the Nb-Si bond in the interface is the most possible site for the micro-crack generation when the stress is applied quasi-statically along the [001] direction. The densities of states, Mulliken population and overlap population of the Nb(001)/α-Nb5Si3(001) interface are also analyzed.

Rational prediction of multifunctional bilayer single atom catalysts for the hydrogen evolution, oxygen evolution and oxygen reduction reactions.

Bimetallic atom catalysts (BACs), which can exhibit remarkable catalytic performance compared with single atom catalysts (SACs) due to their higher metal loading and the synergy between two metal atoms, have attracted great attention in research. Herein, by means of density functional theory calculations, novel BACs with a bilayer structure composed of monolayers FeN4 (Fe and nitrogen co-doped graphene) and MN4 (Fe/M, M represents transition metal atoms) as electrocatalysts for the hydrogen evolution reaction (HER), oxygen reduction reaction (ORR), and oxygen evolution reaction (OER) are investigated. Among these bilayer SACs, a series of highly efficient monofunctional, bifunctional, and even trifunctional electrocatalysts have been screened. For example, the overpotentials for the HER, ORR, and OER can reach -0.02 (Fe/Cu), 0.31 (Fe/Hg), and 0.27 V (Fe/Hf), respectively; Fe/Hf and Ir/Fe can serve as promising bifunctional catalysts for the ORR/OER and HER/OER, respectively and Fe/Rh is considered as an excellent trifunctional catalyst for the HER, OER, and ORR. This work not only provides a new idea for understanding and optimizing the active sites of BACs, but also proposes a new strategy for designing high-performance multifunctional electrocatalysts for fuel cells and metal-air batteries.

Bimetallic Pairs Supported on Graphene as Efficient Electrocatalysts for Nitrogen Fixation: Search for the Optimal Coordination Atoms.

The electrocatalytic nitrogen reduction reaction (NRR) is a most attractive approach to ammonia synthesis, and the development of catalysts with excellent activity, high NRR selectivity, and long-term durability is crucial but remains a great challenge. Herein, by means of density functional theory calculations, the stability and catalytic performance of anchored bimetals was systematically investigated by pairing different transition-metal atoms (Mo, Cr, Ti, V, Ru, and W) on graphene with different coordination atoms (C, N, O, P, and S) for N2 fixation. By screening the stability, limiting potential, and selectivity of 105 candidates, carbon was found to be the optimal coordination atom for bimetallic pairs, whereas the other four coordination atoms were unsatisfactory owing to either thermodynamically unstable anchor sites for bimetallic pairs (O, P, and S atoms) or relatively low catalytic activity (N atom). Notably, the bimetallic compound of Mo and Ti supported on C-coordinated graphene (MoTi-CG) and TiV-CG were predicted as effective NRR catalysts with the attractive limiting potentials of -0.34 and -0.30 V. Furthermore, the volcano curve between the limiting potential and the adsorption free energy of NH2 * [ΔG(NH2 *)] was revealed, in which a moderate ΔG(NH2 *) was required for high-activity NRR catalysts. This study not only provides a theoretical basis for the rational design of bimetallic compounds anchored on graphene as effective NRR catalysts under ambient conditions but also opens up a new way to accelerate the screening of NRR catalysts.

The effects of alloying elements Al and In on Ni-Mn-Ga shape memory alloys, from first principles.

The electronic structures and formation energies of the Ni(9)Mn(4)Ga(3-x)Al(x) and Ni(9)Mn(4)Ga(3-x)In(x) alloys have been investigated using the first-principles pseudopotential plane-wave method based on density functional theory. The results show that both the austenite and martensite phases of Ni(9)Mn(4)Ga(3) alloy are stabilized by Al alloying, while they become unstable with In alloying. According to the partial density of states and structural energy analysis, different effects of Al and In alloying on the phase stability are mainly attributed to their chemical effects. The formation energy difference between the austenite and martensite phases decreases with Al or In alloying, correlating with the experimentally reported changes in martensitic transformation temperature. The shape factor plays an important role in the decrease of the formation energy difference.

Surface segregation of Si and its effect on oxygen adsorption on a γ-TiAl(111) surface from first principles.

We perform first-principles calculations based on the density-functional theory to study the surface segregation of Si and its effect on the oxygen adsorption on a γ-TiAl(111) surface for a range of oxygen coverage 0<Θ≤1.0 monolayer (ML). The calculated results show that the alloying Si atoms prefer occupying surface Ti sites to the sites in the bulk of γ-TiAl, which suggests the occurrence of Si surface segregation. When oxygen atoms adsorb on a pure γ-TiAl(111) surface, the most favorable sites are the adsorption sites with more Ti atoms as their nearest neighbors in the surface layer at all the calculated coverages and the interactions between adsorbed oxygen atoms are repulsive. However, when oxygen atoms adsorb on an Si-alloyed γ-TiAl(111) surface, the interactions between the adsorbed oxygen atoms are attractive at oxygen coverage 0<Θ≤1.0 ML. Meanwhile, the interactions between O and Al atoms become stronger whereas those between O and Ti atoms become weaker relative to oxygen adsorbed on a pure γ-TiAl(111) surface. The atomic geometry and density of state are analyzed. The results show that the surface ripple of the top metal layer for oxygen on a pure γ-TiAl(111) surface is Ti upwards, while that for oxygen on an Si-alloyed γ-TiAl(111) surface is Al upwards at high oxygen coverage (Θ≥0.50 ML). This effect of Si is of benefit to the nucleation of alumina, which is attributed to Si surface segregation and an increase of the surface Al:Ti ratio. This can help to explain why alloying the γ-TiAl(111) surface with Si could favor the formation of the Al(2)O(3) scale at the first stage and result in good oxidation resistance in experiments.