Metallic State Research Articles

Switchable Quantized Signal between Longitudinal Conductance and Hall Conductance in Dual Quantum Spin Hall Insulator TaIrTe4.

Topological insulating states in 2-dimensional (2D) materials are ideal systems to study different types of quantized response signals due to their in gap metallic states. Very recently, the quantum spin Hall effect was discovered in monolayer TaIrTe4 via the observation of quantized longitudinal conductance that rarely exists in other 2D topological insulators. The nontrivial Z 2 topological charges can exist at both charge neutrality point and the van Hove singularity point with correlation-effect-induced bandgap. On the basis of this model 2D material, we studied the switch of quantized signals between longitudinal conductance and transversal Hall conductance via tuning external magnetic field. In Z 2 topological phase of monolayer TaIrTe4, the zero Chern number can be understood as 1 - 1 = 0 from the double band inversion from spin-up and spin-down channels. After applying a magnetic field perpendicular to the plane, the Zeeman split changes the band order for one branch of the band inversion from spin-up and spin-down channels, along with a sign charge of the Berry phase. Then, the net Chern number of 1 - 1 = 0 is tuned to 1 + 1 = 2 or -1 - 1 = -2 depending on the orientation of the magnetic field. The quantized signal not only provides another effective method for the verification of topological state in monolayer TaIrTe4 but also offers a strategy for the utilization of the new quantum topological states based on switchable quantized responses.

Unlocking Quantum Catalysis in Topological Trivial Materials: A Case Study of Janus Monolayer MoSMg

The emerging field of topological catalysis has received significant attention due to its potential for high‐performance catalytic activity in the hydrogen‐evolution reaction (HER). While topological materials often possess fragile surface states, trivial topological materials not only offer a larger pool of candidates but also demonstrate robust surface states. As a result, the search for topological catalysts has expanded to include trivial schemes. In this study, a novel 2D Janus monolayer, MoSMg, which demonstrates exceptional obstructed atomic insulating behavior, is presented. Crucially, this trivial metallic topological state exhibits clean obstructed surface states, leading to a significant enhancement in catalytic performance for the HER in electrochemical processes, particularly under high hydrogen coverage. Moreover, the edge sites of this MoSMg monolayer exhibit even more superior catalytic activity, characterized by near‐zero Gibbs free energies. In these findings, the way is paved for exploring new avenues in the design of quantum electrocatalysts, especially within the realm of trivial topological materials.

Pressure-Induced Irreversible Metallization Accompanying Phase Transition of Chalcopyrite Cu(In0.7Ga0.3)Se2.

Chalcopyrite copper-indium-gallium diselenides (CIGS) have emerged as promising materials with remarkable electronic properties and potential applicability to high-efficiency solar cells. The crystal and electronic structures of CIGS can be continuously tuned from their initial states under pressure. Although pressure-induced band gap closure in CIGS has been predicted in extensive theoretical studies, it has not been supported by experimental evidence. Here, we comprehensively investigate the pressure-dependent optical, electronic, and structural properties of Cu(In0.7Ga0.3)Se2 up to 42.6 GPa. Our experimental results reveal an irreversible electronic transition from the semiconducting to the metallic state at 14.3 GPa. Under compression, the Cu(In0.7Ga0.3)Se2 structure evolves from a tetragonal I4̅2d phase to an orthorhombic Pna21 phase, which has not been previously reported in chalcopyrite. More intriguingly, the Pna21 phase is irreversible and possesses smaller Cu-Se and In/Ga-Se bond lengths and a smaller Cu-Se-Cu bond angle than the I4̅2d phase. Density functional theory calculations indicate a lower enthalpy of the Pna21 phase than that of the I4̅2d phase at pressures above 10.6 GPa. Meanwhile, density of states calculations illustrate that metallization arises from the overlap of the Se p and Cu d orbitals as the bond length reduces. This pressure-induced behavior could facilitate the development of novel devices with various phenomena involving strong coupling of the mechanical, electrical, and optical properties of chalcopyrite.

Spray‐dried Ni‐Co Bimetallic Catalysts for Dry Reforming of Methane

AbstractDry reforming of methane (DRM) is an attractive reaction for synthesis gas production, since it converts two greenhouse gases into valuable chemical feedstock. Silica supported bimetallic catalysts with constant metal loading but varying Ni/Co ratios (xNi=1, 0.8, 0.6, 0.5, 0.4, 0.2, 0) were produced via spray‐drying for the application in DRM, aiming at the identification of compositions with superior activity. In this study, building block particles refer to an inert framework, supporting the catalyst. The elemental distribution of Si, Ni, and Co within such building block particles was evaluated using scanning transmission electron microscopy. Additionally, X‐ray diffraction and temperature‐programmed reduction experiments confirmed that Ni and Co initially exist in an oxidic state within the SiO2 framework after production and later transform into an alloyed metallic state upon reduction with hydrogen, as confirmed by X‐ray photoelectron spectroscopy. A systematic comparison of the activity over a temperature range (323–1150 K) was performed using temperature scanning measurements. The highest intrinsic activity was found with the bimetallic Ni40Co60 particles.

Revealing the nontrivial topological surface states of catalysts for effective photochemical carbon dioxide conversion

Topological semimetals with protected surface states mark a new paradigm of research beyond the early landmarks of band-structure engineering, allowing fabrication of efficient catalyst to harness the rich metallic surface states to activate specific chemical processes. Herein, we demonstrate a facile solid-phase method for in-situ doping of Ir at the Os sites in the Os3Sn7, an alloy with topological states, which significantly improves the photocatalytic performance for the reduction of CO2 to CO and CH4. Experimental evidence combined with theoretical calculations reveal that the nontrivial topological surface states greatly accelerate charge-separation/electron-enrichment and adsorption/activation of CO2 molecules, rendering highly efficient reaction channels to stimulate the formation of *COOH and *CO, as well CHO*. This work shows the promise of achieving high photocatalytic performances with synthesizing topological catalysts and provides hints on the design of novel topological catalysts with superior photoactivity towards the CO2 reduction reaction.

Multi-functional switchable terahertz metasurface device prediction by K-nearest neighbor

In this paper, we present the design of a versatile terahertz (THz) device characterized by its multi-functional capabilities including broadband absorption and polarization modulation, achieved through leveraging the temperature-induced phase transition behavior of vanadium dioxide (VO2). Operating in the metallic state of VO2, the device exhibits broadband absorption properties, delivering a remarkable total effective absorption of 2.871 THz with absorption rates exceeding 90 % across the frequency ranges of 8.140∼9.405 THz and 12.740∼14.346 THz. Furthermore, it demonstrates excellent adaptability to large angle incidence. Conversely, in the dielectric state of VO2, the device transitions into a polarization modulation mode, facilitating linear-to-cross-polarization (LTX) and linear-to-circular-polarization (LTC) conversions. Notably, for LTX polarization, the conversion efficiency exceeds 90 % within the 8-11.5 THz range, while for LTC polarization, the ellipticity surpasses 0.8 within the 7.861∼8 THz range. Additionally, we introduce a machine learning (ML) approach to optimize the device parameters, presenting a novel strategy for enhancing the design and optimization of future multifunctional devices.

A closer look at lithium-ion batteries in E-waste and the potential for a universal hydrometallurgical recycling process

The demand for lithium-ion batteries (LiBs) is rising, resulting in a growing need to recycle the critical raw materials (CRMs) which they contain. Typically, all spent LiBs from consumer electronics end up in a single waste stream that is processed to produce black mass (BM) for further recovery. It is desired to design a recycling process that can deal with a mixture of LiBs. Hence, this study investigates the structure and composition of battery modules in common appliances such as laptops, power banks, smart watches, wireless earphones and mobile phones. The battery cells in the module were disassembled into cell casing, cathode, anode and separator. Then, the cathode active materials (CAMs) were characterized in detail with XRD-, SEM-, EDX- and ICP-OES-analysis. No direct link was found between the chemistry of the active materials (NMC, LCO, LMO, LFP etc.) and the application. Various BM samples were submitted to a leaching procedure (2 M H2SO4, 50 °C, 2 h, 60 g BM/L) with varying concentration (0–4 vol%) of H2O2 to study the influence of their chemical composition on the dissolution of Li, Ni, Mn and Co. Only a part of the BMs dissolved completely at 4 vol% H2O2, which was attributed to the oxidation state of the transition metals (TMs). Exact determination of H2O2 consumption by redox titration confirmed this hypothesis.

Novel ground state structures of N-doped LuH3

Ab-initio crystal structure searches have played a pivotal role in recent discoveries of high-Tc hydride superconductors under high pressure. Using evolutionary crystal searches, we predict novel ground state structures of N-doped LuH3 at ambient conditions. We find an insulating ground state structure for LuN0.125H2.875 (∼1.0 wt.% N), contrary to earlier studies where assumed structures were all metallic. This insulating behavior of ground state was found to persist up to ∼45 GPa. However our crystal structure searches revealed a metallic state for an H-deficient variant of LuN0.125H2.875. We study bonding characteristics of important structures by calculating electronic density of states, electronic-localization functions and Bader charges. Our Bader charge analysis shows that insulators have both H+ and H− ions whereas metals have only H− ions. We find that H+ ions are bonded to N atoms via a very short covalent bond. Thus we identify a clear relationship between formation of N–H bonds and insulating behavior of materials. Besides this, we perform crystal structure searches for three more compositions with higher N-content (>1.0 wt.%). Analysis of electronic properties shows that the ground states of these compositions are insulator.

Participation of Surface Oxygen in the Stabilization of the Rh/HOPG System with Respect to NO₂

In this work, using the method of X-ray photoelectron spectroscopy (XPS), a comparative study of the nature of the interaction of NO₂ at room temperature and a pressure of 10⁻⁵ mbar with two samples of highly oriented pyrolytic graphite (HOPG), on the surface of which rhodium was preliminarily deposited by vacuum deposition, was carried out. Before metal deposition, one of the HOPG samples was annealed in vacuum at 600°C, and the other was subjected to bombardment with argon ions, followed by exposure to air at room temperature for an hour in order to introduce strongly bound oxygen atoms into the surface composition. After deposition of rhodium on two samples of HOPG prepared, two model catalysts were obtained, designated as Rh/C and Rh/C(A)-O. It was found that the interaction of NO₂ with Rh/C led to the oxidation of graphite with the destruction of the surface layer. The Rh particles remained in the metallic state, but at the same time they were introduced into the near-surface layer of the carbon support. On the contrary, when the Rh/C(A)-O sample was treated with NO₂, the deposited rhodium was partially converted into RH₂O₃, while the graphite was oxidized to an insignificant degree and retained its original structure. The role of surface oxygen in the stabilization of graphite with respect to oxidation to NO₂ was discussed.

Rational design of MXene-based vacancy-confined single-atom catalyst for efficient oxygen evolution reaction

Two-dimensional transition metal carbides (MXenes) have been demonstrated to be promising supports for single-atom catalysts (SACs) to enable efficient oxygen evolution reaction (OER). However, the rational design of MXene-based SACs depends on an experimental trial-and-error approach. A theoretical guidance principle is highly expected for the efficient evaluation of MXene-based SACs. Herein, high-throughput screening was performed through first-principles calculations and machine learning techniques. Ti3C2(OH)x, V3C2(OH)x, Zr3C2(OH)x, Nb3C2(OH)x, Hf3C2(OH)x, Ta3C2(OH)x, and W3C2(OH)x were screened out based on their excellent stability. Zn, Pd, Ag, Cd, Au, and Hg were proposed to be promising single atoms anchored in MXenes based on cohesive energy analysis. Hf3C2(OH)x with a Pd single atom delivers a theoretical overpotential of 81 mV. Both moderate electron-deficient state and high covalency of metal–carbon bonds were critical features for the high OER reactivity. This principle is expected to be a promising approach to the rational design of OER catalysts for metal-air batteries, fuel cells, and other OER-based energy storage devices.

Isotropic Quantum Griffiths Singularity in Nd_{0.8}Sr_{0.2}NiO_{2} Infinite-Layer Superconducting Thin Films.

This work reports on the emergence of quantum Griffiths singularity (QGS) associated with the magnetic field induced superconductor-metal transition (SMT) in unconventional Nd_{0.8}Sr_{0.2}NiO_{2} infinite layer superconducting thin films. The system manifests isotropic SMT features under both in-plane and perpendicular magnetic fields. Importantly, after scaling analysis of the isothermal magnetoresistance curves, the obtained effective dynamic critical exponents demonstrate divergent behavior when approaching the zero-temperature critical point B_{c}^{*}, identifying the QGS characteristics. Moreover, the quantum fluctuation associated with the QGS can quantitatively explain the upturn of the upper critical field around zero temperature for both the in-plane and perpendicular magnetic fields in the phase boundary of SMT. These properties indicate that the QGS in the Nd_{0.8}Sr_{0.2}NiO_{2} superconducting thin film is isotropic. Moreover, a higher magnetic field gives rise to a metallic state with the resistance-temperature relation R(T) exhibiting lnT dependence among the 2-10K range and T^{2} dependence of resistance below 1.5K, which is significant evidence of Kondo scattering. The interplay between isotropic QGS and Kondo scattering in the unconventional Nd_{0.8}Sr_{0.2}NiO_{2} superconductor can illustrate the important role of rare region in QGS and help to uncover the exotic superconductivity mechanism in this system.

Photon-assisted electron depopulation of 4H-SiC/SiO2 interface states in n-channel 4H-SiC metal–oxide–semiconductor field effect transistors

4H-SiC/SiO2 interface states play a major role in the performance and reliability of modern 4H-SiC metal–oxide–semiconductor field effect transistors (MOSFETs). To gain new insights into these interface states, we developed a cryogenic measurement technique that uses photon-assisted electron depopulation to probe device performance limiting 4H-SiC/SiO2 interface states. This technique enables the characterization of shallow as well as deep states at the 4H-SiC/SiO2 interface of fully processed devices using a cryogenic probe station. Our method is performed on n-channel 4H-SiC MOSFET test structures with deposited oxide and postoxidation anneal. We identify conditions under which the electrons remain trapped at 4H-SiC/SiO2 interface states and trigger the controlled photon-assisted electron depopulation within a range of photon energies. This allows us to prove the presence of near interface traps, which have previously been found in thermally grown 4H-SiC MOS structures. Our results are supported by device simulations. Additionally, we study the impact of irradiation intensity and light exposure time on the photon-induced processes.

Dynamic selective emitter for low infrared signal over wide temperature range based on VO2

The infrared signal intensity of objects contains the thermal radiation from objects themselves and the reflected signal from their surface. Here, we theoretically propose the rule of regulating the infrared signal intensity in mid-wave infrared band, which is influenced by both the reflected solar irradiation and the self-emitted radiation. Then we propose a dynamic selective emitter (DSE) operating in the mid-infrared (MIR) band based on vanadium dioxide (VO2) for lowest infrared signal intensity within the low and high temperature ranges. In the dielectric state of VO2, the selective emitter exhibits the broadband selective absorption attributed to the excitation of magnetic polariton resonance, which can effectively reduce the solar irradiation reflection in 3–4.5 μm band (R‾3–4.5 μm = 0.18) and suppress the thermal radiation in 4.5–5 μm and 8–14 μm band (ε‾4.5–5 μm = 0.28, ε‾8–14 μm = 0.02). In the metallic state of VO2, the resonance absorption disappears and the structure exhibits broadband low emissivity in the mid-wave infrared (MWIR) and long-wave infrared (LWIR) bands (ε‾3–5 μm = 0.28, ε‾8–14 μm = 0.21) for suppression of the thermal radiation. This work highlights the impact of solar irradiation on MWIR camouflage and offers new possibilities for solar and infrared spectral regulation.

Elemental doping tailoring photocatalytic hydrogen evolution of InP/ZnSeS/ZnS quantum dots

Photocatalytic water splitting for hydrogen production has garnered considerable attention as an effective method to alleviate energy shortages. In comparison to cadmium-based quantum dots (QDs) photocatalysts, InP QDs possess a smaller bandgap, larger exciton radius, broader absorption range, and are environmentally friendly. Although InP/ZnS core/shell QDs exhibit immense potential in photocatalysis, they suffer from rapid electron-hole recombination owing to interface defects and lattice mismatch. To address these issues, this study introduces an intermediate ZnSeS shell to reduce defects and tailor QD redox properties through transition metals (manganese and copper) doping. The characterization of QDs was performed from various perspectives, including morphology, element distribution, band structure, and charge transport efficiency. Notably, the photoelectrochemical properties of doped QDs were superior to those of the undoped QDs, while Mn-doped QDs showed inferior catalytic performance compared to the undoped ones. The mechanism of different photoelectrochemical and photocatalytic performances has been studied more intensely. The Mn-doped QDs undergo a process where Mn4+ is converted to Mn2+, consuming electrons in competition with the photocatalytic hydrogen evolution process. Conversely, InP/ZnSeS:Cu/ZnS QDs introduced an additional energy level into the original band structure, capturing some holes and slowing down the electron-hole recombination, thereby providing positive feedback for photocatalytic hydrogen production. Profiting from both the synergies of energy level structure and doping metal state, effective electron-hole separation, and rapid electron transfer to the surface of Cu-doped QDs accomplish the efficient hydrogen generation. The present study offers more possibilities for exploiting the required photocatalytic performance of QD catalysts via elemental doping.

Large-Gap Quantum Spin Hall Insulators in Two-Dimensional Hafnium Halides: Unraveling the Impact of Strain and Substrate.

Two-dimensional (2D) topological insulators (TIs) or quantum spin Hall (QSH) insulators, characterized by insulating 2D electronic band structures and metallic helical edge states protected by time-reversal symmetry, offer a platform for realizing the quantum spin Hall effect, making them promising candidates for future spintronic devices and quantum computing. However, observing a high-temperature quantum spin Hall effect requires large-gap 2D TIs, and only a few 2D systems have been experimentally confirmed to possess this property. In this study, we employ first-principles calculations, combined with a structural search based on an evolutionary algorithm, to predict a class of 2D QSH insulators in hafnium halides, namely, HfF, HfCl, and HfBr with sizable band gaps of 0.12, 0.19, and 0.38 eV. Their topological nontrivial nature is confirmed by a Z2 invariant which equals to 1 and the presence of gapless edge states. Furthermore, the QSH effect in these materials remains robust under biaxial tensile strain of up to 10%, and the use of h-BN as a substrate effectively preserves the QSH states in these materials. Our findings pave the way for future theoretical and experimental investigations of 2D hafnium halides and their potential for realizing the QSH effect.

Multi-wavelength and broadband plasmonic switching with V-shaped plasmonic nanostructures on a VO2 coated plasmonic substrate

In this paper, periodic arrays of identical V-shaped gold nanostructures and variable V-shaped gold nanostructures are designed on top of a gold-coated silicon dioxide (SiO2) substrate with a thin spacer layer of vanadium dioxide (VO2) to realize multi-wavelength and broadband plasmonic switches, respectively. The periodic array of identical V-shaped nanostructures (IVNSs) with small inter-particle separation leads to coupled interactions of the elementary plasmons of a V-shaped nanostructure (VNS), resulting in a hybridized plasmon response with two longitudinal plasmonic modes in the reflectance spectra of the proposed switches when the incident light is polarized in the x-direction. The x-direction is oriented along the axis that joins the V-junctions of all VNSs in one unit cell of the periodic array. On exposure to temperature, electric field, or optical stimulus, the VO2 layer transforms from its monoclinic semiconducting state to its rutile metallic state, leading to an overall change in the reflectance spectra obtained from the proposed nanostructures and resulting in an efficient multi-wavelength switching action. Finite difference time domain modelling is employed to demonstrate that an extinction ratio (ER) >12 dB at two wavelengths can be achieved by employing the proposed switches based on periodic arrays of IVNSs. Further, plasmonic switches based on variable V-shaped nanostructures—i.e. multiple VNSs with variable arm lengths in one unit cell of a periodic array—are proposed for broadband switching. In the broadband operation mode, we report an ER >5 dB over an operational wavelength range >1400 nm in the near-IR spectral range spanning over all optical communication bands, i.e. the O, E, S, C, L and U bands. Further, it is also demonstrated that the wavelength of operation for these switches can be tuned by varying the geometrical parameters of the proposed switches. These switches have the potential to be employed in communication networks where ultrasmall and ultrafast switches with multi-wavelength operation or switching over a wide operational bandwidth are inevitably required.

Semimetal-triggered covalent interaction in Pt-based intermetallics for fuel-cell electrocatalysis.

Platinum-based intermetallic compounds (IMCs) play a vital role as electrocatalysts in a range of energy and environmental technologies, such as proton exchange membrane fuel cells. However, the synthesis of IMCs necessitates recombination of ordered Pt-M metallic bonds with high temperature driving, which is generally accompanied by side effects for catalysts' structure and performance. In this work, we highlight that semimetal atoms can trigger covalent interactions to break the synthesis-temperature limitation of platinum-based intermetallic compounds and benefit fuel-cell electrocatalysis. Attributed to partial fillings of p-block in semimetal elements, the strong covalent interaction of d-p π backbonding can benefit the recombination of ordered Pt-M metallic bonds (PtGe, PtSb and PtTe) in the synthesis process. Moreover, this covalent interaction in metallic states can further promote both electron transport and orbital fillings of active sites in fuel cells. The semimetal-Pt IMCs were obtained with a temperature 300K lower than that needed for the synthesis of metal-Pt intermetallic compounds and reached the highest CO-tolerant oxygen reduction activity (0.794 A mg-1 at 0.9V and 5.1% decay under CO poisoning) among reported electrocatalysts. We anticipate that semimetal-Pt IMCs will offer new insights for the rational design of advanced electrocatalysts for fuel cells.

A-shaped switchable asymmetric transmission metasurface based on VO2 in the THz band

The asymmetric transmission of terahertz (THz) waves has attracted considerable interest because of its novel applications in isolators and wireless communication. An A-shaped switchable asymmetric transmission metasurface integrating vanadium dioxide (VO2) in the THz band is proposed, which achieved dynamic control of asymmetric transmission by exploiting insulator-to-metal transition characteristics of VO2. When VO2 is in an insulating state, the proposed metadevice realized an asymmetric transmission effect of the asymmetric transmission parameter reaching up to 0.76 and realized linear polarization conversion with a 95% polarization conversion rate. Furthermore, the proposed metadevice prevented asymmetric transmission and polarization conversion as VO2 transforms in the metallic state. This work provides a new ideal for the design of switchable asymmetric transmission metadevices and has potential applications in wireless communication, sensing, and polarization control.

Electroluminescence from pure resonant states in hBN-based vertical tunneling junctions

Defect centers in wide-band-gap crystals have garnered interest for their potential in applications among optoelectronic and sensor technologies. However, defects embedded in highly insulating crystals, like diamond, silicon carbide, or aluminum oxide, have been notoriously difficult to excite electrically due to their large internal resistance. To address this challenge, we realized a new paradigm of exciting defects in vertical tunneling junctions based on carbon centers in hexagonal boron nitride (hBN). The rational design of the devices via van der Waals technology enabled us to raise and control optical processes related to defect-to-band and intradefect electroluminescence. The fundamental understanding of the tunneling events was based on the transfer of the electronic wave function amplitude between resonant defect states in hBN to the metallic state in graphene, which leads to dramatic changes in the characteristics of electrons due to different band structures of constituent materials. In our devices, the decay of electrons via tunneling pathways competed with radiative recombination, resulting in an unprecedented degree of tuneability of carrier dynamics due to the significant sensitivity of the characteristic tunneling times on the thickness and structure of the barrier. This enabled us to achieve a high-efficiency electrical excitation of intradefect transitions, exceeding by several orders of magnitude the efficiency of optical excitation in the sub-band-gap regime. This work represents a significant advancement towards a universal and scalable platform for electrically driven devices utilizing defect centers in wide-band-gap crystals with properties modulated via activation of different tunneling mechanisms at a level of device engineering.

Electron distribution regulating of nonmetal doped monolayer g-GaN for enhanced electrocatalytic CO2 reduction

Exploring inexpensive electrocatalysts that can efficiently and selectively convert CO2 into hydrocarbon fuels is important to promote carbon neutrality and solve the energy crisis. Current electrocatalysts, such as Cu-based alloys, single-atom catalysts, and dual-atom catalysts, use the d states of metal in the electrocatalytic CO2 reduction reaction. Inspired by this, this work studies CO2 reduction reaction from another approach. Herein, using first principles study, we systematically investigate the prospect of nonmetal (B, C, O and F) doped monolayers g-GaN as electrocatalysts for the CO2 reduction reaction. We found that nonmetal doping can effectively regulate the electron distribution and p-band center of the active center (N site), which can adjust the initial adsorption, activation degree, charge transfer amount of CO2, and promote the formation of intermediates. Interestingly, B and C doped systems have better catalytic activity for CH4, with limiting potentials of −0.61 and −0.53 V, respectively. More importantly, F doped system has higher activity and selectivity for CH3OH production and inhibit competitive HER, with lower limiting potentials of −0.60 V. This study provides a new theoretical basis for the design and screening of electrocatalysts with high activity and product selectivity using nonmetal as the active site.