Metal Atoms Research Articles

Tuning Sb Atoms on Cu‐Based Catalysts for Electrochemical Conversion of CO2 to Syngas

The electrochemical CO2RR into syngas provides an attractive way to produce raw materials for synthesizing various value‐added chemicals. However, a wide range of tunable syngas ratio of CO/H2 is hard to achieve during the electrochemical CO2 conversion process. Herein, we propose a facile electrodeposition method for the preparation of Sb modified Cu‐based catalyst with a high activity for the ratio‐tunable production of syngas. The Cu10Sb1 catalyst reaches a high FE of 71% for CO at a potential of ‐1.09 V vs. RHE with the tunable CO/H2 ratio of syngas from ~0.6 to ~7.8 at the applied potentials from ‐0.78 V to ‐1.09 V. Theoretical calculations reveal the tuning effect of Sb atoms on Cu‐based catalyst for the electrochemical conversion of CO2 to syngas, in which the formation of CO on Sb modified Cu‐based catalyst possesses low energy barrier in potential‐limiting steps during CO2RR. Meanwhile, the robust charge interaction between COOH* species and the surface of Sb modified Cu‐based catalyst enhances the activity of COOH* species, thus improving FE and current for conversion into syngas products. This work brings a new strategy for the synthesis of low‐cost syngas catalyst and the tuning effect of metal atom on Cu‐based catalyst for CO2RR.

Reactivity of Polynuclear Niobium Oxynitride Cluster Anions Nb4N5-xOx - (x=0-5) toward N2.

The activation of N₂ under mild conditions remains a significant challenge in chemistry. Understanding how the composition of ligands modulates the reactivity of metal centers is pivotal for the rational design of efficient catalysts for nitrogen fixation. Herein, the reactions between polynuclear niobium oxynitride anions Nb4N5-xOx - (x=0-5) and N2 were investigated by employing mass spectrometry, photoelectron imaging spectroscopy, and theoretical calculations. The rate constants of Nb4N5-xOx -/N2 gradually decrease for x=0 to x=4, and then increase again for x=5. The sharp increase of the rate constants of Nb4O5 -/N2 corresponds to a decrease in the electron detachment energy of the Nb4O5 - cluster in the photoelectron spectroscopic experiments. Theoretical calculations suggest that the low-coordinated Nb-Nb sites in Nb4N5-xOx - (x=0-5) behaves as the active centers to bind N2 in the side-on/end-on manner. Mechanistic analysis reveals that reducing the N/O ratio leads to higher electron densities on the active Nb-Nb centers and decreased positive charge on the metal atoms, which hinders the approach of N2 to the clusters. This finding discloses fundamental insights into the impact of N/O ratio in fine-tuning the reactivity of metal centers toward N2 adsorption in related catalytic processes.

Sulfur doped hollow cobalt–nitrogen–carbon oxidase-mimicking nanozyme enable sensitive chemiluminescence sensing serum total antioxidant capacity

Heteroatom doping is one of most important methodology for heightening catalytic activity of a nanozyme through modulating electronic configuration and coordinated environment of metal atoms. Here, a nitrogen/sulfur co-doped cobalt-decorated hollow carbon structure (CoS/NC) was fabricated through a simple and manageable template-assisted synthetic strategy, following high-temperature carbonization treatment. Remarkably, the CoS/NC has superior oxidase-mimicking activity than its counterparts and displays excellent catalytic action on the chemiluminescence (CL) reaction between luminol and dissolved oxygen (O2). The CoS/NC nanozyme-based CL system is highly sensitive to physiologically relevant antioxidants of both species including single electron transfer and hydrogen atom transfer. The detection limits can be reached as low as 3 nmol·L−1 ascorbic acid, 30 nmol·L−1 uric acid, 16 nmol·L−1 glutathione, and 28 nmol·L−1 cysteine. The total antioxidant capacity (TAC) of human serums has been determined in order to assess the feasibility of the CL system. The results of serum TAC, with ascorbic acid as an equivalent model, show a good consistency with those obtained by the standard CUPRAC method. This work not only benefits the rational design of a high catalytic functionality nanozyme, but also constructs a robust TAC detection platform for monitoring oxidative stress-related diseases.

Phosphorus‐Enhanced Bimetallic Single‐Atom Catalysts for Hydrogen Evolution

AbstractSingle‐atom catalysts (SACs), where individual metal atoms are anchored on support, hold great promise for electrocatalytic hydrogen evolution reactions (HERs). The inherent simplicity of the single‐atom center restricts opportunities for further enhancement. Binuclear SACs, incorporating two different metal sites, can further improve HER kinetics. However, the underlying mechanisms of the HER at the binuclear sites are complex and not fully understood, hampering the design of new efficient catalyst structures. Here, a comprehensive investigation is presented into phosphorus‐doped iron and cobalt bimetallic SACs supported on nitrogen‐doped graphitic carbon (P/FeCo‐NC), focusing on the potential mechanisms underpinning their enhanced HER activity. P/FeCo‐NC exhibits overpotentials of 38 and 95 mV at 10 mA cm2 in 0.5 m H2SO4 and 1 m KOH, respectively, nearing the acidic performance of commercial Pt/C (33 mV). Theoretical studies reveal that the phosphorus bridge significantly alters the electronic properties of the Fe active sites, while the adjacent Co atoms modulate the electronic environment, further optimizing the hydrogen adsorption‐free energy toward more favorable kinetics. This work highlights the structure‐activity relationships of bimetallic SACs and opens perspectives for future applications.

Single-Atom Doped Fullerene (MN4-C54) as Bifunctional Catalysts for the Oxygen Reduction and Oxygen Evolution Reactions.

Development of high-performance oxygen evolution reaction (OER) and oxygen reduction reaction (ORR) catalysts is crucial to realizing the electrolytic water cycle. C60 is an ideal substrate material for single atom catalysts (SACs) due to its unique electron-withdrawing properties and spherical structure. In this work, we screened for a novel single-atom catalyst based on C60, which anchored transition metal atoms in the C60 molecule by coordination with N atoms. Through first-principles calculations, we evaluated the stability and activity of MN4-C54 (M = Fe, Co, Ni, Cu, Rh, Ru, Pd, Ag, Pt, Ir, Au). The results indicate that CuN4-C54, which is based only on earth-abundant elements, exhibited low overpotentials of 0.46 and 0.47 V for the OER and ORR, respectively, and was considered a promising bifunctional catalyst, showing better performance than the noble-metal ones. In addition, according to the linear relationship of intermediates, we established volcano plots to describe the activity trends of the OER and ORR on MN4-C54. Finally, d-band center and crystal orbital Hamiltonian populations methods were used to explain the catalytic origin. Suitable d-band centers lead to moderate adsorption strength, further leading to good catalytic performances.

Why Mg2IrH6 Is Predicted to Be a High‐Temperature Superconductor, But Ca2IrH6 Is Not

The X2MH6 family, consisting of an electropositive cation X and a main group metal M octahedrally coordinated by hydrogen, has been predicted to hold promise for high‐temperature conventional superconductivity. Herein, we analyze the electronic structure of two members of this family, Mg2IrH6 and Ca2IrH6, showing why the former may possess superconducting properties rivaling those of the cuprates, whereas the latter does not. Within Mg2IrH6 the vibrations of the IrH64‐ anions are key for the superconducting mechanism, and they induce coupling in the eg* set, which are antibonding between the H 1s and the Ir dx2−y2 or dz2 orbitals. Because calcium possesses low‐lying d‐orbitals, eg* → Ca d back‐donation is preferred, quenching the superconductivity. Our analysis explains why high critical temperatures were only predicted for second or third row X metal atoms and may hold implications for superconductivity in other systems where the antibonding anionic states are filled.

Atomically precise Cu32 nanoclusters with selenide doping: Synthesis, bonding, and catalysis

AbstractCopper nanoclusters with stable compositions and precise structures have long been sought after, as they possess properties that are absent in gold and silver counterparts. However, the creation of copper nanoclusters with novel compositions, structures, and functionalities remains largely unexplored in the literature. In this study, we demonstrate that selenide doping is an effective method for fabricating stable copper nanostructures through controlled synthesis and structure determination of a copper–selenide nanocluster. The nanocluster of [Cu32Se7(BnSe)18(PPh3)6]+ (denoted as Cu32Se7, Bn is benzyl) has been prepared by reducing copper salts in the presence of organic diselenides. The atomic structure of the Cu32Se7 cluster, accurately determined through single‐crystal X‐ray diffraction, reveals a core–shell arrangement of Cu20Se7@Cu12(BnSe)18(PPh3)6, where Se2− anions are well dispersed in the Cu20 framework. Notably, this cluster represents a rare example of copper–selenide semiconductor nanoclusters. Experimental and theoretical analysis shows strong interactions between Se ligands and metal atoms, resulting in high stability of the Cu32Se7 cluster. Furthermore, the cluster exhibits excellent catalytic performance in the hydroboration reaction of alkynes, producing a range of vinylboron compounds with adjustable structures and functions. Importantly, the cluster undergoes no structural or nuclearity changes during the reaction, as confirmed by extended X‐ray absorption fine structure and X‐ray photoelectron spectroscopy studies. This study not only presents a molecular cluster model highlighting the effectiveness of selenide dopants in fabricating new copper nanostructures but also paves the way for utilizing stable copper nanoclusters in diverse and exciting areas beyond catalysis.

Synergistic Coordination Effect and Metal-Support Interaction Engineering of Single-Atom Mn-N2 Sites for Boosting Sensitive and Selective Dopamine Biosensing in Human Serum.

Coordination environment of metal atoms is core for designing high-performance single-atom catalysts (SACs), while metal-support interaction also has an important effect on structure-function relationship. Nevertheless, the interaction effect of metal-support is mostly ignored. Through synergistic regulation of coordination environment and metal-support interaction, Mn SAC with atom-dispersed Mn-N2 sites on dopamine (DA) support is synthesized for sensitive and selective DA oxidation based on theoretical calculations and experimental explorations. MnN2 presents the more optimal catalytic site for DA oxidation than other coordination conditions, enhancing sensitivity including a wide range, a low limit of detection, and particularly a very low catalytic potential. The construction of Mn-N2 active sites on DA carbon promotes the coupling between Mn metal atoms and DA support, decreasing work function, facilitating electron exchange, shortening response time, and boosting selectivity. Both the catalytic mechanism of Mn SAC toward DA and the relation construction of catalyst's structure and catalytic function are established.

Exploration of the structure, electronic and optical properties of AB 2(PO3)5 polyphosphates: a first-principle approach

The density functional theory method was applied using the gradient PBE, incorporating the hybrid PBE0 functional along with dispersion corrections D3(BJ). These objectives were accomplished through the utilization of the CRYSTAL package, employing a localized atomic orbital basis. Calculations encompassing crystal properties, including electronic, structural, and linear/nonlinear opto-electronic characteristics, were conducted for monoclinic AB 2(PO3)5. Specifically, the polyphosphates investigated in this study are RbPb2(PO3)5, CsPb2(PO3)5, KBa2(PO3)5, and RbBa2(PO3)5. It was demonstrated that in monoclinic phosphates, phosphorus and oxygen atoms form infinite chains [PO4]∞ based on the· ⋯ O1-P-O1 ⋯ ·structure. Alkali metal and lead (barium) atoms are surrounded by oxygen atoms O2, forming polyhedra. Infrared absorption spectra calculations confirmed the presence of chain backbone structural units. Additionally, band structure and partial density of electronic states were determined. The nature of valence and unoccupied states was also investigated. In lead-doped compounds, lead atoms contribute to the formation of upper-valence and lower-unoccupied states. Conversely, in barium-doped compounds, the upper valence states are primarily formed by O2 p-states, while the lower unoccupied states are formed by phosphorus. Also, the coefficients of second harmonic generation and birefringence were calculated, assessing the potential use of phosphates as nonlinear optical materials.

Thermolysis of Cs9MO4 (M = In, Sc): Synthesis, Crystal Structure, Chemical Bonding, and Reactivity of the Subvalent Oxidometalates Cs7MO4 (M = In, Sc).

The cesium-poor alkali-metal suboxidometalates Cs7MO4 (M = In, Sc) were prepared from the respective cesium-rich suboxidometalates Cs9MO4 by thermolysis in a dynamic vacuum at temperatures below 150 °C. They crystallize in a new structure type, comprising isolated tetrahedral oxidometalate anions [MO4]5- immersed in a matrix of metallic cesium atoms. This structural separation into alternating ionic and metallic building units is typical for subvalent compounds. Cs7InO4 and Cs7ScO4 are isotypic and form mixed crystals Cs7(In1-xScx)O4 with statistic distribution of In and Sc atoms. All compounds were characterized by single crystal and powder X-ray diffraction. Calculations of the electronic structure with DFT methods corroborate the coexistence of anionic entities within a metallic matrix and give evidence of the subvalent nature of cesium atoms. Overall metallic behavior is a consequence of the equal volume fractions of metallic and ionic regions, allowing for percolation of the conduction electrons throughout the crystal volume. Differential thermoanalysis was employed to gain insight into the chemical conversion processes during the thermolysis reaction. The thermolytic decomposition of Cs9MO4 is a multistep process with, in some instances, reversible amorphization and recrystallization steps. Finally, the formation of ionic compounds is observed. The full decomposition of Cs9ScO4 yields the two new oxidoscandates Cs14Sc4O13 and Cs17Sc5O15 with tetrahedral [ScO4] units connected to chain fragments and the indium compound yields cesium oxidoindates with low-condensed [InO4] building units. The cesium-poor suboxidometalates Cs7MO4 themselves can serve as starting materials for the synthesis of further, new suboxidometalates, as they show a unique reactivity toward metals.

Transition-metal-based hydrides for efficient hydrogen storage and their multiple bond analysis: A first-principles calculation

Hydrogen energy plays a growing role in the present energy market and attracts more attention in scientific researches and commercial application. Hydrogen energy has an increasing attractive in energy market due to its high energy density, pollution-free utilization usage and wide availability. Current challenge which obstructs large-scale application is safe and reliable hydrogen storage, which requires finding promising materials to promote hydrogen energy. Therefore, we have predicted three potential lithium-transition metal-based hydrides LiTM3LiH8 (TM = Sc, Ti V) for hydrogen storage based on first principles calculation. The stability analysis based on formation energy, elastic constants and phonon spectra confirms all hydrides are stable and feasible in practical application. Besides, they have a increasing ductility in the order of Sc, Ti and V. Among all studied materials, LiV3LiH8 has the best mechanical characteristics due to its excellent ductility and high Young's modulus (123.19 GPa), which are beneficial for resistance to adverse external surroundings. The electronic properties suggest that all hydrides metallic in band structures. Meanwhile, we analyzed how hydrogen was storage and the binding information from multiple perspectives, including the charge analysis, DOS, ELF and COHP. From multiple analyses of bond strengths, except the strong binding from transition metal, the centered Li atom is verified to possess greater influence than corner Li atom, which makes a viable regulation of hydrogen properties by substituting centered alkali metal atom in future. As concluded in this study, LiTi3LiH8 has a high storage capacity of 4.83 wt% along with a desorption temperature of 305.5 K, which is considered as a promising hydrogen storage material.

Why Mg2IrH6 Is Predicted to Be a High-Temperature Superconductor, But Ca2IrH6 Is Not.

The X2MH6 family, consisting of an electropositive cation X and a main group metal M octahedrally coordinated by hydrogen, has been predicted to hold promise for high-temperature conventional superconductivity. Herein, we analyze the electronic structure of two members of this family, Mg2IrH6 and Ca2IrH6, showing why the former may possess superconducting properties rivaling those of the cuprates, whereas the latter does not. Within Mg2IrH6 the vibrations of the IrH64-anions are key for the superconducting mechanism, and they induce coupling in the eg* set, which are antibonding between the H 1s and the Ir dx2-y2 or dz2 orbitals. Because calcium possesses low-lying d-orbitals, eg* → Ca dback-donation is preferred, quenching the superconductivity. Our analysis explains why high critical temperatures were only predicted for second or third row X metal atoms andmay hold implications for superconductivity in other systems where the antibonding anionic states are filled.

Cu−based bimetallic sites' p-d orbital hybridization promotes CO asymmetric coupling conversion to C2 products

Hampered by sluggish C−C coupling kinetics, the low selectivity and efficiency have limited industrial applications of CO2 reduction into valuable multi-carbon products. A direct coupling of CO molecules or their coupling after hydrogenation, followed by the final synthesis of C2 products, can help to overcome these limitations potentially. In this study, a detailed high-throughput screening of bimetallic site catalysts comprising copper (Cu) and 28 other metal (M) atoms was conducted. The metal atoms Cu and M were anchored on a carbon nanotube (CNT) with six nitrogen (N6) defects (CuMN6@CNT), which possesses effective dual active sites for C−C coupling. The calculated results demonstrate that the CuGaN6@CNT catalyst exhibited favorable selectivity, with low theoretical overpotentials of −0.23 and −0.34 eV for ethanol and ethylene, respectively, surpassing most reported catalysts. The synergistic effect of Ga and Cu sites, along with their p-d states hybridization, results in an enhancement of Cu's d state dispersion and energy barriers reduction for C−C coupling. Additionally, the strain effect of the substrate CNT exhibits a direct correlation with the catalytic performance of CuGaN6@CNT by adjusting the d-band center of the Cu site and p-band center of the Ga site. These findings provide a novel insights into the electrocatalytic reduction of CO into valuable C2 products using bimetallic single atom catalyst, offering significant guidance for future research endeavors in this field.

Structure-Stability Relation of Single-Atom Catalysts under Operating Conditions of CO2 Reduction.

Single-atom catalysts (SACs) have exhibited exceptional atomic efficiency and catalytic performance in various reactions but suffer poor stability. Understanding the structure-stability relation is the prerequisite for stability optimization but has been rarely explored due to complexity of the degradation process and reaction environments. Herein, we successfully established the structure-stability relation of N-doped carbon-supports SACs (MN4 SACs) under working conditions of CO2 reduction, by using advanced constant-potential density functional theory calculations. Systematic mechanism investigation that considered different factors identifies the key role of initial hydrogen adsorption on the coordination N atom in catalytic stability, where the feasibility of the adsorption eventually determines the leaching of the metal atom. On this basis, a simple descriptor consisting of electron number and electronegativity is constructed, realizing accurate and rapid prediction of the stability of SACs. Furthermore, strategies via modifying the local geometric structure to improve the stability without changing the active centers are proposed accordingly, which are supported by related experiments. These findings fill the current void in understanding SAC stability under practical working conditions, potentially advancing the widespread application of SACs in sustainable energy conversion systems.

Symmetry Breaking in a Triferrous Extended Metal Atom Chain.

Semilocal and random phase approximation (RPA) density functional theory (DFT) and complete active space (CASSCF + NEVPT2) methodologies were applied to investigate a new class of extended metal atom chain (EMAC) complexes. A novel triferrous complex has been synthesized recently that does not utilize the usual 2,2'-dipyridylamine (dpa) ligand framework, which essentially always results in a tetragonal coordination environment and general formula M3(dpa)4X2, where X is an anion. Instead, the triferrous complex utilizes a dianionic, 2,6-bis(trimethylsilylamido)pyridine ligand (L2-) resulting in the formation of trigonal complexes with general formula Fe3L3. To better understand the electronic structure of this complex, calculations were utilized to explore the experimentally isolated Fe3L3, and a smaller theoretical complex, in order to compare and contrast with the traditional dpa-based EMACs. Due to the absence of anionic, axial ligands, the sigma nonbonding orbitals formed from the metal d orbitals are lower in energy than in the dpa complexes, and compete with the pi bonding orbitals for occupation in the Fe3L3 complex. While the idealized geometry of these complexes is D3h, a helical distortion of the ligands and subsequent electronic symmetry breaking due to Jahn-Teller distortions are predicted utilizing both semilocal and RPA DFT methods, ending in a C2 structure that closely matches the reported crystal structure. Predicted Mössbauer isomer shifts and ultraviolet/visible (UV/vis) spectra also agree with the experimental data available in the literature. Magnetic coupling constants also indicate ferromagnetic coupling between nearest neighbor irons. Two-dimensional (2D) potential energy surfaces were calculated for a range of fixed Fe-Fe bond lengths, revealing a flat potential energy surface over a wide range of Fe-Fe bond lengths and verifying the ability of RPA to act as a higher-level check on semilocal DFT results. In order to verify the predicted high-spin ground state, CASSCF + NEVPT2 was applied to selected molecular configurations and confirmed the predictions made by DFT. These calculations shed light on the physical ground state electron configuration of Fe3L3 and correlate this electronic configuration with the available experimental data.

Computational screening of single-atom transition metals on boron-rich boron nitride nanosheets for efficient hydrogen evolution catalysis in all pH range.

Low-cost and high-efficiency catalysts are of crucial importance for the electrocatalytic hydrogen evolution reaction (HER). Two-dimensional (2D) boron nitride (B-N) compounds formed by the combination of boron and nitrogen atoms of group III and V elements are promising candidates for electrocatalytic HER due to their significant electronic properties. Hence, an electrocatalyst is computer-aided designed with isolated single atoms of 3d, 4d, and 5d transition metals supported on 2D B-N (B2N, B5N3, and B7N5) monolayers to fabricate single-atom catalysts (SACs) with an excellent HER performance. Moreover, pH modulations are considered to improve the HER activity theoretically based on first-principles calculation. Our results indicate that B-N compounds surface doping with transition metal atoms can effectively enhance the HER catalytic performance over a wide range of pH. Among all SACs studied, Co-, Ti-, V-, Nb-, Ru-, Tc-, Zr-, and Os-embedded B2N, Sc-, Cr-, Mn-, Ti-, and Y-embedded B5N3, and Sc- and Mn-embedded B7N5 have excellent catalytic activity under acidic conditions, while Mo-, Ir-, Re-, Ta-, and W-embedded B2N and Ti- and Fe-embedded B7N5 show high catalytic activity under alkaline conditions. Interestingly, Hf@B2N and V@B5N3 systems exhibit promising catalytic activity under acidic, neutral, and alkaline conditions. Our work offers cost-effective candidates with a wide pH range HER performance for exploring ideal electrocatalysts.

Suppression of the vapor cell temperature error in a spin-exchange relaxation-free comagnetometer

Abstract The fluctuation of the vapor cell temperature leads to the variations of the density of the alkali metal atoms, which seriously damages the long-term stability of the spin-exchange relaxation-free (SERF) comagnetometer. To address this problem, we propose a novel method for suppressing the cell temperature error by manipulating the probe laser frequency. A temperature coefficient model of the SERF comagnetometer is established based on the steady-state response, which indicates that the comagnetometer can be tuned to a working point where the output signal is insensitive to the cell temperature fluctuation, and the working point is determined by the relaxation rate of the alkali metal atoms. The method is verified in a K-Rb-21Ne comagnetometer, and the experimental results are consistent with the theory. The theory and method presented here lay a foundation for the practical applications of the SERF comagnetometer.

Temperature Dependence of Magnetization and Exchange Interaction in Amorphous Fe–Ni–Si–B Alloys

The temperature dependence of the magnetization of rapidly quenched amorphous Fe–Ni–Si–B alloys was studied by the magnetometry method. The Curie temperatures were determined, and the exchange interaction parameters was calculated: the constants of spin-wave stiffness and exchange stiffness, the root mean-square range of the exchange interaction. The nearest neighboring distance between transition metal atoms was estimated based on the magnetic characteristics.

AB–stacked bilayer β12–borophene as a promising anode material for alkali metal-ion batteries

As the lightest 2D material, monolayer borophene exhibits a specific charge capacity of 1860 mA h g−1 for Li-ion batteries, which is four times higher than that of graphite and is one of the highest specific charge capacities ever reported for 2D anode materials. Additionally, it showed high mechanical strength and a low diffusion barrier. However, monolayer borophene suffers from stability issues in its free-standing form, which restricts its real-life applications. Inspired by the recent experimental investigations, which proved the higher stability of bilayer borophene polymorphs (BBPs) over their monolayer counterparts, in this work, we investigated the dynamical and thermodynamical stabilities of both AA– and AB–stacked BBPs in their β12 phase using first-principles calculations. Between the two stacking patterns, we found that only the AB–stacked β12–BBP is both energetically and dynamically stable, and we further investigated its potential as a high-performance anode material for alkali metal-ion batteries. Our investigations show that AB–stacked β12–BBP exhibits good electrical conductivity before and after metal atom (Li/Na/K) adsorption onto it. Further, AB–stacked β12–BBP adsorbs the metal atoms strongly with adsorption energies ranging between −0.89 to −1.44 eV, indicating that there is a lesser possibility of forming dendrites on this anode. Similarly, it has a low diffusion energy barrier (~ 0.13–0.49 eV) for metal atoms, meeting the fast charge/discharge rate requirements. Moreover, it exhibits a reasonably low average metal-insertion voltage (0.43 to 0.65 V) and a specific charge capacity of 330–413 mA h g−1 that is comparable to graphite. All the above findings suggest that the AB–stacked bilayer β12– borophene can be a potentially favorable anode material.

Pt Single Atom-Doped Triphasic VP-Ni3P-MoP Heterostructure: Unveiling a Breakthrough Electrocatalyst for Efficient Water Splitting.

Enhancement of an alkaline water splitting reaction in Pt-based single-atom catalysts (SACs) relies on effective metal-support interactions. A Pt single atom (PtSA)-immobilized three-phased PtSA@VP-Ni3P-MoP heterostructure on nickel foam is presented, demonstrating high catalytic performance. The existence of PtSA on triphasic metal phosphides gives an outstanding performance toward overall water splitting. The PtSA@VP-Ni3P-MoP performs a low overpotential of 28 and 261 mV for hydrogen evolution reaction (HER) and oxygen evolution reaction (OER) at a current density of 10 and 25 mA cm-2, respectively. The PtSA@VP-Ni3P-MoP (+,-) alkaline electrolyzer achieves a minimum cell voltage of 1.48 V at a current density of 10 mA cm-2 for overall water splitting. Additionally, the electrocatalyst exhibits a substantial Faradaic yield of ≈98.12% for H2 and 98.47% for O2 at a current density of 50 mA cm-2. Consequently, this study establishes a connection for understanding the active role of single metal atoms in substrate configuration for catalytic performance. It also facilitates the successful synthesis of SACs, with a substantial loading on transition metal phosphides and maximal atomic utilization, providing more active sites and, thereby enhancing electrocatalytic activity.