Advances in the Dynamics of Adsorbate Diffusion on Metal Surfaces: Focus on Hydrogen and Oxygen.

Adsorbates on metal surfaces are typically formed from the dissociative chemisorption of molecules occurring at gas-solid interfaces. These adsorbed species exhibit unique diffusion behaviors on metal surfaces, which are influenced by their translational energy. They play crucial roles in various fields, including heterogeneous catalysis and corrosion. This review examines recent theoretical advancements in understanding the diffusion dynamics of adsorbates on metal surfaces, with a specific emphasis on hydrogen and oxygen atoms. The diffusion processes of adsorbates on metal surfaces involve two energy transfer mechanisms: surface phonons and electron-hole pair excitations. This review also surveys new theoretical methods, including the characterization of the electron-hole pair excitation within electronic friction models, the acceleration of quantum chemistry calculations through machine learning, and the treatment of atomic nuclear motion from both quantum mechanical and classical perspectives. Furthermore, this review offers valuable insights into how energy transfer, nuclear quantum effects, supercell sizes, and the topography of potential energy surfaces impact the diffusion behavior of hydrogen and oxygen species on metal surfaces. Lastly, some preliminary research proposals are presented.

Sustained Hydrogen Spillover on Pt/Cu(111) Single-Atom Alloy: Dynamic Insights into Gas-Induced Chemical Processes.

Hydrogen spillover, involving the surface migration of dissociated hydrogen atoms from active metal sites to the relatively inert catalyst support, plays a crucial role in hydrogen-involved catalytic processes. However, a comprehensive understanding of how H atoms are driven to spill over from active sites onto the catalyst support is still lacking. Here, we examine the atomic-scale perspective of the H spillover process on a Pt/Cu(111) single atom alloy surface using machine-learning accelerated molecular dynamics calculations based on density functional theory. Our results show that when an impinging H2 dissociates at an active Pt site, the Pt atom undergoes deactivation due to the dissociated hydrogen atoms that attach to it. Interestingly, collisions between H2 and sticking H atoms facilitate H spillover onto the host Cu, leading to the reactivation of the Pt atom and the realization of a continuous H spillover process. This work underscores the importance of the interaction between gas molecules and adsorbates as a driving force in elucidating chemical processes under a gaseous atmosphere, which has so far been underappreciated in thermodynamic studies.

A General and Ultrafast Polishing Method with Truly Atomic Roughness.

The advancement of science and technology is always accompanied by better manufacturing precision. Ideally, the highest precision for manufacturing a surface is truly atomic flatness, which implies that all topmost surface atoms are in a single layer of the crystal face. However, almost no methods can achieve this surface with high efficiency at present. Herein, we present a method to fabricate a large-scale truly atomically flat surface with ultrafast speed. Through the selective etching of surface atoms, our method can achieve an atomically flat surface with 0.05 nm Sa roughness. It is notable that the polishing efficiency of our method is more than 1000 times higher than that of conventional methods. We have demonstrated its generality on various single-crystal materials and obtained atomic roughness and an ultrahigh polishing rate. This method has the potential to promote the mass-production of atomic-scale smooth surfaces, the application of third-generation semiconductor materials, and the innovation of advanced technologies.

The Influence of Cryogenic Treatment on the Microstructure and Mechanical Characteristics of Aluminum Silicon Carbide Matrix Composites.

Aluminum matrix composites have been widely used in aerospace and automotive fields due to their excellent physical properties. Cryogenic treatment was successfully adopted to improve the performance of aluminum alloy components, while its effect and mechanism on the aluminum matrix composite remained unclear. In this work, the effects of cryogenic treatment on the microstructure evolution and mechanical properties of 15%SiCp/2009 aluminum matrix composites were systematically investigated by means of Thermoelectric Power (TEP), Scanning Electron Microscopy (SEM) and Transmission Electron Microscopy (TEM). The results showed that TEP measurement can be an effective method for evaluating the precipitation characteristics of 15%SiCp/2009 aluminum matrix composites during aging. The addition of cryogenic treatment after solution and before aging treatment promoted the precipitation from the beginning stage of aging. Furthermore, the aging time for the maximum precipitation of the θ″ phase was about 4 h advanced, as the conduction of cryogenic treatment accelerates the aging kinetics. This was attributed to the great difference in the linear expansion coefficient between the aluminum alloy matrix and SiC-reinforced particles, which could induce high internal stress in their boundaries for precipitation. Moreover, the lattice contraction of the aluminum alloy matrix during cryogenic treatment led to the increase in dislocation density and micro defects near the boundaries, thus providing more nucleation sites for precipitation during the aging treatment. After undergoing artificial aging treatment for 20 h, the increase in dispersive, distributed precipitates after cryogenic treatment improved the hardness and yield strength by 4% and 16 MPa, respectively.

Dynamics of Initial Hydrogen Spillover from a Single Atom Platinum Active Site to the Cu(111) Host Surface: The Impact of Substrate Electron-Hole Pairs.

The initial impulsive diffusion of hot hydrogen atoms resulted from the dissociative chemisorption of H2 at atomically dispersed Pt atoms embedded in Cu(111) is investigated using ab initio molecular dynamics. Upon dissociation, one of the two hydrogen atoms tends to roam away from the dissociation site while the other remains trapped. It is shown that the fraction of diffusion and the average diffusion length increase with the incident energy and H2 vibrational excitation, due apparently to the increased initial kinetic energy of the hot atoms. Most importantly, the strong interaction with surface electron-hole pairs, modeled using an electronic friction model, is shown to play an important role in rapid energy dissipation and significant retardation of the impulsive diffusion.

Effect of cryogenic treatment on wear resistance of Ti-6Al-4V alloy for biomedical applications.

The effect of cryogenic treatment on wear resistance of Ti-6Al-4V alloy for biomedical applications was experimentally investigated in this paper. Cryogenic treatments with the same soaking time of 24h at different temperatures of -80°C, -140°C and -196°C were conducted and the treatments at the same temperature of -196°C were then further given different soaking time of 3h, 48h and 72h to be investigated. After cryogenic treatment, the Vickers hardness of specimens was measured. Wear resistance of Ti-6Al-4V alloy was measured by pin-on-disk wear test under dry sliding condition. The results demonstrated that the Vickers hardness increased slightly with the reduction of temperature while it increased obviously with the elongation of soaking time at -196°C. The friction coefficients of specimens cryo-treated at -196°C were lower than those of untreated and of cryo-treated at -80°C and -140°C. And the longer the soaking time is during the cryogenic treatment, the higher the friction coefficient reduction can be achieved. The obvious reduction of mass loss can be obtained at -196°C with 72h soaking. The X-ray diffraction (XRD) and scanning electron microscopy (SEM) were used to detect the microstructure and worn surface of specimens. By cryogenic treatment, the plowing in the worn surface was smoothed and shallowed, and the degree of plastic deformation in the subsurface was decreased. There was no obvious phase transformation which can be detected in the microstructure after cryogenic treatment. However, the tendency of refinement in grain size can be detected by XRD which improved the wear resistance of Ti-6Al-4V alloy.