High Density Of States Research Articles

Critical factors influencing electron and phonon thermal conductivity in metallic materials using first-principles calculations.

Understanding the thermal transport of various metals is crucial for many energy-transfer applications. However, due to the complex transport mechanisms varying among different metals, current research on metallic thermal transport has been focusing on case studies of specific types of metallic materials. Ageneral understanding of the transport mechanisms across a broad spectrum of metallic materials is still lacking. In this work, we perform first-principles calculations to determine the thermal conductivity of 40 representative metallic materials, within a range of 8-456 W/mK. Our predicted values of electrical and thermal conductivity are in good agreement with available experimental results. Based on the data of separated electron and phonon thermal conductivity, we employ a statistical approach to examine nine factors derived from previous understandings and identify the critical factors determining these properties. For electrons, although a high electron density of states around the Fermi level implies more conductive electrons, we find it counterintuitively correlates with low electron thermal conductivity. This is attributed to the enlarged electron-phonon scattering channels induced by substantial electrons around the Fermi level. Regarding phonons, we demonstrate that among all the studied factors, Debye temperature plays the most significant role in determining the phonon thermal conductivity, despite the phonon-electron scattering being non negligible in- sometransition metals. Correlation analysis suggeststhat Debye temperature has the highest positive correlation coefficient with phonon thermal conductivity, as it corresponds to a large phonon group velocity. Additionally, Young's modulus is found to be closely correlated with high phonon thermal conductivity and contribution. Our findings of simple factors that closely correlate with the electron and phonon thermal conductivity provide a general understanding of various metallic materials. They may facilitate the discovery of novel materials with extremely high or low thermal conductivity, or be used as descriptors in machine learning to accurately predict the thermal conductivity of metals in the future.&#xD.

Stretched horizon from conformal field theory

Recently, it has been observed that the Hartle-Hawking correlators, a signature of smooth horizon, can emerge from certain heavy excited state correlators in the (manifestly non-smooth) BTZ stretched horizon background, in the limit when the stretched horizon approaches the real horizon. In this note, we develop a framework of quantizing the CFT modular Hamiltonian, that explains the necessity of introducing a stretched horizon and the emergence of thermal features in the AdS-Rindler and (planar) BTZ backgrounds. In more detail, we quantize vacuum modular Hamiltonian on a spatial segment of S1, which can be written as a particular linear combination of sl(2,ℝ) generators. Unlike radial quantization, (Euclidean) time circles emerge naturally here which can be contracted smoothly to the ‘fixed points’(end points of the interval) of this quantization thus providing a direct link to thermal physics. To define a Hilbert space with discrete normalizable states and to construct a Virasoro algebra with finite central extension, a natural regulator (ϵ) is needed around the fixed points. Eventually, in the dual description the fixed points correspond to the horizons of AdS-Rindler patch or (planar) BTZ and the cut-off being the stretched horizon. We construct a (Lorentzian) highest weight representation of that Virasoro algebra where vacuum can be identified with certain boundary states on the cut-off surface. We further demonstrate that two point function in a (vacuum) descendant state of the regulated Hilbert space will reproduce thermal answer in ϵ → 0 limit which is analogous to the recent observation of emergent thermality in (planar) BTZ stretched horizon background. We also argue the thermal entropy of this quantization coincides with entanglement entropy of the subregion. Conversely, the microcanonical entropy corresponding to high energy density of states exactly reproduce the BTZ entropy. Quite remarkably, all these dominant high lying microstates are defined only at finite ϵ in the regulated Hilbert space. We expect that all our observations can be generalized to BTZ in stretched horizon background where the boundary spatial coordinate is compactified.

Two‐Dimensional Layered Topological Semimetals for Advanced Electronics and Optoelectronics

AbstractDue to the outstanding physical properties and the integrated characteristics, such as the gapless band structure, high state density, high conductivity, dangling‐bond‐free surface, and tunable Fermi level, two‐dimensional layered topological semimetals (2D LTSMs) exhibit a promising application prospect for including electrode contact and terahertz detection. Despite the surging in attention, a comprehensive strategy is still crucial to meet the necessary conditions for the practical application of 2D LTSMs. According to the fermion types and the band structures, 2D LTSMs can be divided into Dirac semimetals, Weyl semimetals, and nodal‐line semimetals. This review comprehensively encapsulates the intrinsic properties, typical synthesis methods, and applications in electronics and optoelectronics about these 2D LTSMs. To establish the fundamental theory, typical crystal structures, and physical properties of different 2D LTSMs are summarized at first. The effective synthesis strategies including exfoliation, molecular beam epitaxy, and vapor deposition are analyzed systematically. Finally, the article emphasizes the exploration of applications, significant challenges, and promising development directions of 2D LTSMs, which will drive 2D LTSMs to become the promisingly leading technology for next‐generation electronic and optoelectronic systems.

Bismuth-based ternary chalcogenides Pt3Bi4X9 (X = S, Se) as promising thermoelectric materials

We present a theoretical investigation of thermoelectric transport properties of bismuth-based ternary chalcogenides Pt3Bi4X9 (X = S, Se), which has low thermal conductivity and promising zT as discovered in a recent experiment [Wang et al., J. Am. Chem. Soc. 146, 7352 (2024)], using density functional theory combined with the Boltzmann transport equation within rigid band approximation. We find that the high density of states of valence bands near the Fermi level yields high p-type Seebeck coefficient. The lower effective mass of electron in Pt3Bi4S9 leads to high mobility and long relaxation time, and hence the high n-type electrical conductivity. In contrast, the effective mass of electron is much higher than that of hole in Pt3Bi4Se9 due to the flatted conduction band, which in turn gives rise to higher p-type electrical conductivity. As a result, the p-type zT is much higher than n-type in Pt3Bi4Se9, with an optimal value of 0.5 at 300 K. Considering the experimental carrier concentration for Pt3Bi4S9 (−1.4 × 1019 cm−3) and Pt3Bi4Se9 (−0.898 × 1019 cm−3), calculated n-type zT at 773 K are 0.52 and 0.04, respectively, which are consistent well with the experimental values. Our calculations uncover the upper limit thermoelectric zT of Pt3Bi4X9 and also highlight them as promising thermoelectric materials.

Designing multicomponent hydrides with potential high Tc superconductivity

While hydrogen-rich materials have been demonstrated to exhibit high Tc superconductivity at high pressures, there is an ongoing search for ternary, quaternary, and more chemically complex hydrides that achieve such high critical temperatures at much lower pressures. First-principles searches are impeded by the computational complexity of solving the Eliashberg equations for large, complex crystal structures. Here, we adopt a simplified approach using electronic indicators previously established to be correlated with superconductivity in hydrides. This is used to study complex hydride structures, which are predicted to exhibit promisingly high critical temperatures for superconductivity. In particular, we propose three classes of hydrides inspired by the Fm[Formula: see text]m RH[Formula: see text] structures that exhibit strong hydrogen network connectivity, as defined through the electron localization function. The first class [RH[Formula: see text]X[Formula: see text]Y] is based on a Pm[Formula: see text]m structure showing moderately high Tc, where the Tc estimate from electronic properties is compared with direct Eliashberg calculations and found to be surprisingly accurate. The second class of structures [(RH[Formula: see text])[Formula: see text]X[Formula: see text]YZ] improves on this with promisingly high density of states with dominant hydrogen character at the Fermi energy, typically enhancing Tc. The third class [(R[Formula: see text]H[Formula: see text])(R[Formula: see text]H[Formula: see text])X[Formula: see text]YZ] improves the strong hydrogen network connectivity by introducing anisotropy in the hydrogen network through a specific doping pattern. These design principles and associated model structures provide flexibility to optimize both Tc and the structural stability of complex hydrides.

Promotion of Single-Electron Transfer by Low-Coordinated Co Single Atoms to Facilitate Advanced Oxidation Processes in Wastewater Treatment.

Heterogeneous catalysts are fascinating for advanced oxidation processes (AOPs) in wastewater treatment to reduce cost, metal contamination, and pH operation limitations. However, they usually encounter low catalytic efficiency because of the difficult single-electron-transfer (SET) pathway during AOPs. Herein, an efficient heterogeneous catalyst for AOPs is realized through the rational regulation of N coordination around Co single-atom (SA) centers in favor of SET. As guided by calculations, low N coordination enables a high density of electronic states at the Fermi energy level of SA Co to facilitate SET activation of peroxomonosulfate (PMS). A special oxide-compounding method is further applied to decrease the N coordination of SA Co on the carbon carriers from common Co1-N3/4 to the desired Co1-N2. Co1-N2 shows a delightful activity for AOP degradation of various organic pollutants with kinetic rate and turnover frequency values up to 0.862 min-1 and 389 h-1, respectively, greatly outperforming those of Co1-N3/4. It is also superior in a wide pH operation range and has strong resistance to environmental disturbances. Detailed mechanistic investigations confirm the generation of singlet oxygen (1O2) instead of common radical O species from the SET between PMS and Co1-N2, corroborating the calculated results and accounting for the enhanced AOP activity.

Enabling Interfacial Lattice Matching by Selective Epitaxial Growth of CuS Crystals on Bi2WO6 Nanosheets for Efficient CO2 Photoreduction into Solar Fuels

Photocatalytic CO2 reduction serves as an important technology for value‐added solar fuel production; however, it is generally limited by interfacial charge transport. To address this limitation, a two‐dimensional/two‐dimensional (2D/2D) p‐n heterojunction CuS‐Bi2WO6 (CS‐BWO) with highly connected and matched interfacial lattices was designed via a two‐step hydrothermal tandem synthesis strategy. The integration of CuS with BWO created a robust interface electric field and provided fast charge transfer channels due to the work function difference, as well as highly connected and matched interfacial lattices. The p‐n heterojunction promoted electron transfer from the Cu to Bi sites, leading to coordination of Bi sites with high electronic density and low oxidation state. The Bi sites in BWO nanosheets facilitated the adsorption and activation of CO2, and generation of high‐coverage key intermediate b‐CO32‐, while broad light‐harvesting CuS (CS) provide abundant photoinduced electrons that were injected into the conduction band of BWO for CO2 photoreduction reaction. Remarkably, the p‐n heterojunction CS‐BWO exhibited CO and CH4 yields of 135.7 and 62.5 µmol g‐1, respectively, which were significantly higher than those of CS, BWO, and physical mixture CS‐BWO nanosheets. This work provided an innovative design strategy for developing high‐activity heterojunction photocatalyst for converting CO2 into value‐added solar fuels.

Enabling Interfacial Lattice Matching by Selective Epitaxial Growth of CuS Crystals on Bi2WO6 Nanosheets for Efficient CO2 Photoreduction into Solar Fuels.

Photocatalytic CO2 reduction serves as an important technology for value-added solar fuel production; however, it is generally limited by interfacial charge transport. To address this limitation, a two-dimensional/two-dimensional (2D/2D) p-n heterojunction CuS-Bi2WO6 (CS-BWO) with highly connected and matched interfacial lattices was designed via a two-step hydrothermal tandem synthesis strategy. The integration of CuS with BWO created a robust interface electric field and provided fast charge transfer channels due to the work function difference, as well as highly connected and matched interfacial lattices. The p-n heterojunctionpromotedelectron transfer from the Cu to Bi sites, leading to coordination of Bi sites with high electronic density and low oxidation state. The Bi sites in BWO nanosheets facilitated the adsorption and activation of CO2, and generation of high-coverage key intermediate b-CO32-, while broad light-harvesting CuS (CS)provide abundant photoinduced electrons that were injected into the conduction band of BWO for CO2 photoreduction reaction. Remarkably, the p-n heterojunction CS-BWO exhibited CO and CH4 yields of 135.7 and 62.5 µmol g-1, respectively, which were significantly higher than those of CS, BWO, and physical mixture CS-BWO nanosheets. This work provided an innovative design strategy for developing high-activity heterojunction photocatalyst for converting CO2into value-added solar fuels.

Magnon confinement in a nanomagnonic waveguide by a magnetic Moiré superlattice

The study of moiré superlattices has revealed intriguing phenomena in electronic systems, including unconventional superconductivity and ferromagnetism observed in magic-angle bilayer graphene. This approach has recently been adapted to the field of magnonics. In this Letter, we investigate the confinement of spin waves in a nanomagnonic waveguide integrated on top of a magnetic moiré superlattice. Our numerical analysis reveals a magnonic flatband at the center of the Brillouin zone, created by a 3.5° twist in the moiré superlattice. The flatband, characterized by a high magnon density of states and a zero group velocity, allows for the confinement of magnons within the AB stacking region. The flatband results from the mode anticrossing of several different magnon bands, covering a wavevector range of nearly 40 rad/μm and a 166 nm wide spatial distribution of the magnon trapping in the waveguide. Our results pave the way for nanomagnonic devices and circuits based on spin-wave trapping in magnon waveguides.

Unveiling the optoelectronic properties of bulk, monolayer, and bilayer TiS2: A DFT approach

Over the years, there has been significant research aimed at improving the performance of titanium disulfides (TiS2) in a wide range of applications, including lubricants, batteries, thermoelectric and electronic devices, catalysts, superconductors, photovoltaic devices, and more. This work investigates the optoelectronic properties of TiS2 using Density Functional Theory (DFT) calculations. The slab models were constructed for bulk, bilayer, and monolayer TiS2 (001) planes based on the 1T-TiS2 hexagonal phase. The GGA-PBE functional yielded the most accurate bandgaps: 0.178 eV (bulk), 0.047 eV (bilayer), and 0.112 eV (monolayer). The calculated lattice constants for bulk TiS2 with GGA-PBE were a = b = 3.407 Å and c = 5.697 Å, with an equilibrium volume of 57.24 ų. Electronic density of states (DOS) analysis revealed semiconducting behavior for both bulk and monolayer TiS2, with dominant peaks at the valence band. Bilayer TiS2 exhibited a higher DOS in the conduction band, indicating a more conductor-like character. Light absorption calculations showed the strongest peak for bilayer TiS2 (∼610,000 cm⁻¹ at 14.8 eV), followed by monolayer (∼13 eV) and bulk (∼12 eV). These results suggest that bulk TiS2 is preferable for applications requiring superior electrical properties, while bilayer TiS2 is more advantageous for applications focusing on light capture.

Improved Subthreshold Characteristics of Epi-Silicon FinFET via Fin Surface Passivation Technologies

As demand for advanced integrated circuits (ICs) continues to grow, fin field-effect transistors (FinFETs) have remained highly influential in the IC market because of their mature fabrication process and powerful driving capabilities. However, the ion bombardment that occurs during the reactive ion etching (RIE) process used to form the fin structure increases the fin’s surface roughness and results in a high interfacial state density (D it ), which hinders further improvement in the subthreshold swing (SS) of FinFETs. To overcome this issue, this study proposes two oxidative trimming methods for use on the fin structures to improve their interface quality. It is found that conventional thermal oxidation and low-temperature oxidation processes reduced the channel D it by 73.31% vs 71.17%, respectively. Furthermore, the corresponding SS values of the device improved to 72.76 and 71.72 mV dec−1, respectively. The technical solutions proposed in this paper represent a promising approach for performance optimization of FinFETs and other advanced devices.

Buried interface modification of condensation reflux-processed SnO2 electron transport layers for CsPbBr3 perovskite solar cells

Low temperature solution-processed SnO2 is favorable for electron transport layer (ETL) of flexible perovskite solar cells (PSCs) owing to their process compatibility. Here, we propose a route of condensation reflux-processed SnO2 ETLs for PSCs using SnCl2 source. However, the low temperature SnCl2-derived SnO2 ETLs are inherently associated with a high defect state density as well as a large amount of H+ and Cl- residual on the surface, which will cause open-circuit voltage (VOC) loss of the devices. To tackle this issue, aqueous solutions of KOH, CsOH, and KCl have been employed to regulate the buried interfaces. The effects of different cations (K+ and Cs+) and anions (OH- and Cl-) on the photovoltaic performance of the devices have been comparatively explored. The buried interface with KOH modification showed the best effect, which not only improved the quality and light absorption of CsPbBr3 perovskite layer but also markedly reduced the defect state density at the interface. The optimal device with an architecture of FTO/SnO2/KOH/CsPbBr3/carbon exhibited a champion power conversion efficiency (PCE) of 7.80 %, VOC of 1.46 V, short-circuit current density (JSC) of 7.50 mA/cm2, and fill factor (FF) of 0.71, compared with the pristine counterpart with a PCE of 5.86 %, VOC of 1.40 V, JSC of 6.37 mA/cm2, and FF of 0.66, respectively. The strategy of low temperature-processed SnO2 ETLs by KOH interface modification may also provide an avenue for other-typed flexible PSCs manufacture.

Photonic defect modes in cholesteric liquid crystal resonators with embedded isotropic layers

Photonic defect modes are explored as a viable alternative to standard photonic band edge modes in photonic crystal applications, especially due to their typically high Q-factors and local density of states. For example, they can be used in nonlinearity enhancement, lasing, and cavity quantum electrodynamics. However, they are strongly dependent on any structural change and need to be well-controlled to ensure the desired resonance frequency. Here, we present a study of the photonic defect modes that appear in a structure where a layer of isotropic material is embedded between two layers of cholesteric liquid crystal (CLC), using full electrodynamics numerical simulations. We present typical transmission spectra and electric field profiles of selected defect modes and then analyze the influence of geometrical and material parameters on the eigenfrequencies and Q-factors of the modes within and around the photonic bandgap, including refractive indices and thicknesses of isotropic and liquid crystal layers, and different anchoring orientations at the boundaries of the isotropic defect layer. Additionally, a connection of such defect modes to previously extensively analyzed twist defect modes is given. Eigenmodes in asymmetric resonators are also presented, where CLC layers surrounding the intermediate isotropic layer are not equally thick, enabling biasing of specific directional light emission. More generally, this work aims to contribute to the understanding and design capability in topological soft matter photonics where defect mode lasing could be realized in CLC geometries with different singular and solitonic topological defect structures.

Supercritical retrograde solubility in R-14 and the second law of thermodynamics

A closed transcritical power cycle is described that uses a positive excess enthalpy of solution reaction differential between the reaction in the cycle’s high-density liquid state and low-density expanded gas state to internally transfer heat energy. The heat energy input to satisfy the solution reaction near the cycle’s low temperature is returned as heat during supercritical retrograde solubility near the cycle’s high temperature before that heat energy affects gas expansion. The power cycle format is used to frame this heat energy transfer so that Carnot efficiency can be used to calculate the maximum second law allowed amount of heat energy that can be transferred. If the amount of heat transfer exceeds the determined minimum threshold, the cycle’s Q efficiency will surpass the cycle’s T efficiency. The process demonstrates that the maximum positive excess enthalpy differential allowed by the second law is irreconcilably low.

Geometric and Electronic Structure Modulation to Optimize the Charge Transfer of TiO2 for Ultrasensitive and Stable SERS Sensing.

Exploring the relationship between semiconductor structure and surface-enhanced Raman scattering (SERS) activity was essential for the development of ultrasensitive SERS substrates. Herein, we report an ytterbium atomic doping strategy to render TiO2 (Yb-TiO2) highly SERS sensitive superior to pure TiO2, with a detection limit as low as 1 × 10-9 M for 4-mercaptobenzoic acid. First-principles density functional theory calculations reveal that ytterbium doping leads to high electrostatic properties, allowing for significant charge transfer from molecules to semiconductors. Theoretical and experimental results indicate that Yb-TiO2 has a smaller band gap and higher density of states, which effectively enhance charge transfer between molecules and substrates, resulting in significant SERS activity. More importantly, Yb-TiO2 was particularly stable in air and acid solution and can be used for trace molecule detection in extreme environments. We demonstrate a promising approach to construct ultrasensitive SERS by optimizing the electronic structure induced by geometric structures.

Effects of SiO2 cap annealing on MOS interfaces formed on Mg-doped p-type GaN surface

In this paper, we report the effects of 800 °C SiO2 cap annealing on the Al2O3/p-type GaN (p-GaN):Mg and SiO2/p-GaN:Mg interfaces formed at relatively low temperatures, as determined by X-ray photoelectron spectroscopy (XPS) and sub-bandgap-light-assisted capacitance–voltage (C–V) measurement. For the sample with capless annealing at 800 °C and subsequent HF treatment before the Al2O3/p-GaN interface formation by atomic layer deposition at 300 °C, its C–V characteristics indicated the existence of high-density midgap states. By SiO2 cap annealing and subsequent HF treatment to remove the cap layer, we found that the Al2O3/p-GaN interface showed a reduction in midgap state density. The same effect was confirmed at the SiO2/p-GaN interface. Taking this finding and XPS results together, we consider the possibility that SiO2 cap annealing at 800 °C and the subsequent HF treatment prior to the formation of the Al2O3/p-GaN and SiO2/p-GaN interfaces led to the reduction of interface disorder.

Electrical conductivity of graphene/copper composites at lattice scale

Graphene/copper composites are potential structure-function integrated materials. Different from previous micro-nano scale composites, graphene/copper lattice-scale composites and their effects on electrical conductivity are investigated in this work. Using the first-principles calculation to explore the effects of different numbers of graphene layers on the properties of graphene/copper composites, it is found that with the increase of graphene layer numbers, the interfacial bonding strength improves, but the electrical properties show a decreasing trend due to the electron scattering and increasing Cu–C layer distance. The single-layer graphene/copper composite has the most excellent electrical properties, with the highest density of states at the Fermi level and the most charge transfer. A series of layered-structural composites at lattice scale are screened, and their electrical properties and dynamic stability are also predicted. These composites rely on metallic bonding to connect copper and carbon atoms, most of which show obvious vertical charge transfer and high conductivity, with short Cu–C layer distance and alternating arrangement of metal layers and hexagonal carbon atoms. CuC2 (derived from MgB2) has the highest average conductivity and dynamic stability and can be considered an ideal lattice-scale composite. The development of new lattice-scale composites is significant for the future research of graphene/copper composites.

Models to predict configurational adiabats of Lennard-Jones fluids and their transport coefficients.

A comparison is made between three simple approximate formulas for the configurational adiabat (i.e., constant excess entropy, sex) lines in a Lennard-Jones (LJ) fluid, one of which is an analytic formula based on a harmonic approximation, which was derived by Heyes et al. [J. Chem. Phys. 159, 224504 (2023)] (analytic isomorph line, AIL). Another is where the density is normalized by the freezing density at that temperature (freezing isomorph line, FIL). It is found that the AIL formula and the average of the freezing density and the melting density ("FMIL") are configurational adiabats at all densities essentially down to the liquid-vapor binodal. The FIL approximation departs from a configurational adiabat in the vicinity of the liquid-vapor binodal close to the freezing line. The self-diffusion coefficient, D, shear viscosity, ηs, and thermal conductivity, λ, in macroscopic reduced units are essentially constant along the AIL and FMIL at all fluid densities and temperatures, but departures from this trend are found along the FIL at high liquid state densities near the liquid-vapor binodal. This supports growing evidence that for simple model systems with no or few internal degrees of freedom, isodynes are lines of constant excess entropy. It is shown that for the LJ fluid, ηs and D can be predicted accurately by an essentially analytic procedure from the high temperature limiting inverse power fluid values (apart from at very low densities), and this is demonstrated quite well also for the experimental argon viscosity.

Stationary distribution and mean extinction time in a generalist prey–predator model driven by Lévy noises

In this study, a delayed generalist prey–predator model incorporating the logistic-like growth and Holling type-III functional response for predator subjected to two Lévy noises is established. Such environmental fluctuations can describe abrupt change in population density. First, we conduct stability analysis and determine the critical value of time delay when Hopf bifurcation takes place. Then, the existence of the global positive solution and stability in distribution of stochastic model are studied. Numerical results are given to illustrate the analytical findings, and mainly dedicated to the consequences of time delay and Lévy noises on the stationary distribution, mean extinction time and reproduction rate of prey–predator populations, via stationary probability distribution function (PDF), mean first passage time (MFPT) and relaxation time, respectively. Our findings indicate that the decreases in time delay, noise intensities (Di,i=1,2), and stability indexes within the range of αi∈[1,2] are more likely to maintain the population in a high density state. Phase transition occurs when the system is in the suitable parameter regime. Additionally, there exist optimal noise intensities that slow down switching of prey species from a stable state to an extinction state. Smaller time delay τ and stability indexes αi inhibit population extinction, whereas smaller skewness parameter β speed up prey extinction. More importantly, two noises can tune the enhanced stability characteristic of the system.

Noble metal-modified copper surfaces for alkaline condition hydrogen evolution reaction

Cu-based materials would be attractive candidates for cost-effective alkaline hydrogen evolution reaction (HER) electrocatalysts due to high abundance, excellent conductivity, and excellent stability in alkaline environments, if not for the inherent inertness of Cu in HER. This inertness has led to a relative lack of research on Cu-based HER catalysts in both experimental and theoretical domains. Here, We report engineered Cu(111) surfaces that can significantly improve the poor activity of H2O dissociation on pure Cu(111) surface. We do this by introducing noble metal atoms (M = Ru, Rh, Pd, Ag, Os, Ir, Pt) through surface doping. These modified surfaces exhibit excellent thermodynamic and electrochemical stability, with the exception of Cu(111)-Ag. Notably, the H2O dissociation energy barrier on Cu(111)-Os (Eb) is only 0.74 eV, which is much smaller than that (1.31 eV) of pure Cu(111), and is even lower than that of Pt (Eb = 0.92 eV), which is commercially used for electrodes. The low Eb and resulting expected excellent performance of Cu(111)-Os for water splitting is related to the particular local electronic properties of doped Os atoms, specifically the electronic structure of the Os d-orbitals, which have a d-band center near Fermi level (EF) and a high density of states around EF, including just above EF. These results are expected to stimulate the investigation of surface alloyed Cu, leading to a new direction for the design of high-performance and low-cost electrocatalysts.