Application Of Li-O2 Batteries Research Articles

Enhanced electrochemical performance of a Li-O2 battery using Co and N co-doped biochar cathode prepared in molten salt medium

Lithium-oxygen (Li-O2) batteries due to their high energy density are considered a promising alternative to the conventional lithium-ion batteries for electrical vehicles and energy storage. However, the practical application of Li-O2 batteries is significantly impeded by the sluggish electrocatalytic kinetics of oxygen reduction and oxygen evolution reaction that occur on the air-cathode electrode during the discharge and charge processes. Herein, a three-dimensional Co and N co-doped biochar derived from wood in the molten salt medium was developed as cathode for Li-O2 batteries. A three-dimensional self-supporting electrode co-doped with Co and N is obtained, which can be directly used as the positive electrode of a lithium-air battery, exhibiting high specific capacity (under the condition of current density of 0.05 mA cm−2, the discharge specific capacity is 9.44 mAh cm−2) and excellent cycle stability (under the limited capacity of 0.5 mAh cm−2, it can be cycled 113 times).

RuFe Alloy Nanoparticle-Supported Mesoporous Carbon: Efficient Bifunctional Catalyst for Li-O2 and Zn–Air Batteries

The design and fabrication of bifunctional catalysts with low cost and high efficiency is a great challenge for the practical application of Li-O2 batteries. This work presents a bifunctional electrocatalyst consisting of RuFe nanoparticles embedded in high-surface-area nitrogen-doped mesoporous carbon (RuFe@NC). The RuFe@NC-900 catalyst exhibits a specific surface area (677 m2 g–1), pore diameter (9.52 nm), and high pore volume (0.3 cm3 g–1). The catalyst displays high oxygen reduction and evolution reaction activity and exhibited excellent bifunctional activity (ΔE) of 0.73 V vs RHE compared to the benchmark catalyst, 40 wt % Pt/C + RuO2 substantiates the excellent catalytic activity as an oxygen electrode. The excellent bifunctional activity is attributed to the synergistic effect arising from RuFe@NC type sites, and the high electrical conductivity of the support material was key to tuning the catalytic activity. The potential practical application is further demonstrated by using it as an air cathode for rechargeable metal–air batteries. The Li-O2 battery constructed with the optimized RuFe@NC-900(5h) cathode exhibited robust reversibility with negligible discharge voltage loss. As a result, the discharge-specific capacity of 11,129 mAh g–1 at a current density of 100 mA g–1 shows a practical approach to explore the high-rate capability by constructing optimal cathode electrodes. In addition, the rechargeable zinc–air battery with RuFe@NC-900(5h) as a bifunctional catalyst exhibits high activity and stability during battery discharge, charge, and cycling processes. Therefore, RuFe@NC can be a potential air cathode for non–aqueous and aqueous rechargeable metal–air batteries.

Synthesis of C/MoS2-CoMo2S4 for application in Li-O2 batteries

High efficiency electrocatalyst is the key factor to achieve high charge-discharge specific capacity and long cycle life of Li-O2 batteries (LOBs). In this work, the C/MoS2CoMo2S4 was successfully prepared by calcining the hybrid of ZIF-67 and C/MoS2 at 800 °C. The composite materials have three advantages for oxygen reduction and evolution reaction (ORR/OER) of LOBs, including highly efficient catalysis of CoMo2S4, abundant porous network and a surface conducive to Li2O2 precipitation. The LOBs with acid-pickled C/MoS2CoMo2S4–800 showed a high discharge specific capacity (17,551 mAh g−1) and an excellent cycle stability of 336 cycles at a current density of 500 mA g−1 and capacity limit of 1000 mAh g−1. Interestingly, the catalytic activity of C/MoS2CoMo2S4 can be improved by acid pickling or the increasement of calcination temperature from 700 to 800 °C.

CoS2 Nanoparticles Anchored on MoS2 Nanorods As a Superior Bifunctional Electrocatalyst Boosting Li2 O2 Heteroepitaxial Growth for Rechargeable Li-O2 Batteries.

Developing an excellent bifunctional catalyst is essential for the commercial application of Li-O2 batteries. Heterostructures exhibit great application potential in the field of energy catalysis because of the accelerated charge transfer and increased active sites on their surfaces. In this work, CoS2 nanoparticles decorated on MoS2 nanorods are constructed and act as a superior cathode catalyst for Li-O2 batteries. Coupling MoS2 and CoS2 can not only synergistically enhance their electrical conductivity and electrochemical activity, but also promote the heteroepitaxial growth of discharge products on the heterojunction interfaces, thus delivering high discharge capacity, stable cycle performance, and good rate capability.

Metal-organic frameworks derived spinel NiCo2O4/graphene nanosheets composite as a bi-functional cathode for high energy density Li–O2 battery applications

Electrode materials having a combined heterostructure morphology can boost the electrochemical performance of energy conversion and storage applications. In this paper, we prepared three-dimensional (3D) porous NiCo2O4 dodecahedron nanosheets (NCO) from a metal–organic framework template (ZIF-67) and incorporated them with two-dimensional (2D) multilayer graphene nanosheets (GNS) through a simple and rapid ultrasonication process. The combination of these 3D/2D nanostructures created effective interfaces between the NCO and GNS components that enhanced the intrinsic electronic properties and increased the number of active catalytic sites on the NCO@GNS surfaces. Accordingly, the NCO@GNS electrocatalyst displayed superior kinetics for both the oxygen reduction and evolution reactions in both aqueous and non-aqueous electrolytes and could be fabricated into an air-cathode for Li–O2 battery applications. The NCO@GNS air-cathode delivered a specific storage capacity (7201 mA h g−1) higher than those of the NCO and commercial carbon black electrodes. We tested the durability of the Li–O2 battery featuring the NCO@GNS cathode in a new PAT-cell configuration; it exhibited long-term cyclability for 200 cycles with a limited capacity of 500 mA h g−1 at a current density of 100 mA g−1. This cathode design featuring meso- and micropores shortened the pathways for Li+ ion diffusion and ensured rapid electron and oxygen transfer, thereby increasing the lifetime of its corresponding Li–O2 battery.

MOF-template derived hollow CeO2/Co3O4 polyhedrons with efficient cathode catalytic capability in Li-O2 batteries

Li-O2 batteries (LOBs) have been perceived as the most potential clean energy system for fast-growing electric vehicles by reason of their environmentally friendlier, high energy density and high reversibility. However, there are still some issues limiting the practical application of LOBs, such as the large gap between the actual capacity level and the theoretical capacity, low rate performance as well as short cycle life. Herein, hollow CeO2/Co3O4 polyhedrons have been synthesized by MOF template with a simple method. And it is was further served as a cathode catalyst in Li-O2 batteries. By means of the synergistic effect of two different transition metal oxides, nano-sized hollow porous CeO2/Co3O4 cathode obtained better capacity and cycle performance. As a result, excellent cyclability of exceeding 140 and 90 cycles are achieved at a fixed capacity of 600 and 1000 mAh/g, respectively. The successful application of this catalyst in LOBs offers a novel route in the aspect of the synthesis of other hollow porous composite oxides as catalysts for cathodes in LOBs systems by the MOF template method.

An innovative approach towards the simultaneous enhancement of the oxygen reduction and evolution reactions using a redox mediator in polymer based Li-O2 batteries.

For safety concerns, polymer-based Li-O2 batteries have received more attention than traditional non-aqueous Li-O2 batteries. However, poor cycling stability, low round trip efficiency, and over charge potential during cycling are the major shortcomings for their future applications. In this work, a soluble redox mediator integrated into a polymer electrolyte provides immediate access to the solid discharged product, lowering the energy barrier for reversible Li2O2 generation and disintegration. Moreover, introducing a redox mediator to the polymer electrolyte boosts the ORR during discharge and the OER during the recharge process. The synergistic redox mediator pBQ (1,4 benzoquinone) dramatically reduces the over-potential. A small proportion of pBQ in the polymer electrolyte allows Li2O2 to develop in a thin film-like morphology on the cathode surface, resulting in a high reversible capacity of ∼12 000 mA h g-1 and an extended cycling stability of 100 cycles at 200 mA g-1 with a cut-off capacity of 1000 mA h g-1. The remarkable cell performance is attributed to the fast kinetics of para benzoquinone for the ORR and OER in Li-O2 batteries. The use of a redox mediator in a polymer electrolyte opens a new avenue for practical Li-O2 battery applications in achieving low charge potential and excellent energy efficiency.

Electrode Protection in High-Efficiency Li-O2 Batteries.

The aprotic Li–O2 battery possessing the highest theoretical energy density, approaching that of gasoline, has been regarded as one of the most promising successors to Li-ion batteries. Before this kind of battery can become a viable technology, a series of critical issues need to be conquered, like low round-trip efficiency and short cycling lifetime, which are closely related to the continuous parasitic processes happening at the cathode and anode during cycling. With an aim to promote the practical application of Li–O2 batteries, great effort has been devoted to identify the reasons for oxygen and lithium electrodes degradation and provide guidelines to overcome them. Thus, the stability of cathode and anode has been improved a lot in the past decade, which in turn significantly boosts the electrochemical performances of Li–O2 batteries. Here, an overlook on the electrode protection in high-efficiency Li–O2 batteries is presented by providing first the challenges of electrodes facing and then the effectiveness of the existing approaches that have been proposed to alleviate these. Moreover, new battery systems and perspectives of the viable near-future strategies for rational configuration and balance of the electrodes are also pointed out. This Outlook deepens our understanding of the electrodes in Li–O2 batteries and offers opportunities for the realization of high performance and long-term durability of Li–O2 batteries.

In Situ Designing a Gradient Li+ Capture and Quasi-Spontaneous Diffusion Anode Protection Layer toward Long-Life Li-O2 Batteries.

Lithium metal is the only anode material that can enable the Li-O2 battery to realize its high theoretical energy density (≈3500 Wh kg-1 ). However, the inherent uncontrolled dendrite growth and serious corrosion limitations of lithium metal anodes make it experience fast degradation and impede the practical application of Li-O2 batteries. Herein, a multifunctional complementary LiF/F-doped carbon gradient protection layer on a lithium metal anode by one-step in situ reaction of molten Li with poly(tetrafluoroethylene) (PTFE) is developed. The abundant strong polar C-F bonds in the upper carbon can not only act as Li+ capture site to pre-uniform Li+ flux but also regulate the electron configuration of LiF to make Li+ quasi-spontaneously diffuse from carbon to LiF surface, avoiding the strong Li+ -adhesion-induced Li aggregation. For LiF, it can behave as fast Li+ conductor and homogenize the nucleation sites on lithium, as well as ensure firm connection with lithium. As a result, this well-designed protection layer endows the Li metal anode with dendrite-free plating/stripping and anticorrosion behavior both in ether-based and carbonate ester-based electrolytes. Even applied protected Li anodes in Li-O2 batteries, its superiority can still be maintained, making the cell achieve stable cycling performance (180 cycles).

Oxygen defects-engineered LaFeO3-x nanosheets as efficient electrocatalysts for lithium-oxygen battery

Since the sluggish oxygen reduction/evolution reaction (ORR/OER) hinders the practical application of Li-O2 batteries, low cost and efficient bifunctional cathode catalysts are highly desired. LaFeO3 has attracted great interest as a promising electrocatalyst due to the abundance, low cost and non-toxity of Fe. But LaFeO3 bulk is almost inactive. Herein, we have developed a facile novel soft-template route to successfully prepare oxygen vacancies-enriched LaFeO3-x nanosheets which show a largely enhanced electrocatalytic activity on both ORR and OER. The electronic structure, bonding and coordination environment of O, Fe and La atoms have been comprehensively analyzed by X-ray photoelectron spectroscopy, Raman and soft X-ray absorption spectroscopy. Li-O2 battery with LaFeO3-x nanosheets as catalysts show a high specific capacity, low overpotential and long cycle stability owing to the synergy of oxygen defect, Fe valence modulation and 2D nanosheets engineering. DFT calculation further reveals that oxygen adsorption will more likely occur on vacancy sites. In addition, the overpotential can be further lowered to about 0.6 V by LiI making the Li-O2 battery with the catalysis of LaFeO3-x more practical. This study presents some insights into designing the efficient electrocatalysts for Li-O2 battery through an integration of defect engineering, 2D nanosheets architecture and metal valence modulation.

Process for a Free-Standing and Stable All-Metal Structure for Symmetrical Lithium-Oxygen Batteries.

A number of inherent and thorny obstacles still stand in the way of the practical application of Li-O2 batteries, which require development of an advanced lithium anode and O2 cathode. Herein, the strategy of a symmetrical Li-O2 battery is presented. Specifically, Cu nanoneedle arrays with a nanoengineered Au coating are grown directly on a Cu foam substrate (Au/Cu@FCu), which can act as both the anode backbone and the cathode in a Li-O2 battery. The excellent conductivity, high porosity, large specific surface, and superior lithiophilicity as well as high catalytic activity of the Au/Cu@FCu electrodes can simultaneously regulate the deposition behavior of the lithium metal in the anode and catalyze the formation/decomposition of Li2O2 in the cathode. As a result, the Li uniformly deposited on the Au/Cu@FCu anode without Li dendrites, showing a high Coulombic efficiency over 96% and a long and stable cycle lifetime over 970 h. At the same time, the Au/Cu@FCu cathode demonstrates extremely low overpotentials (0.64 V) and a much higher specific capacity of 27 270 mAh g-1 compared to the Li-O2 batteries with a carbon-free cathode reported to date. Moreover, the "ebb and flow" phenomenon of the anode and cathode morphology is also observed in the Li-O2 battery.

Interface engineering induced selenide lattice distortion boosting catalytic activity of heterogeneous CoSe2@NiSe2 for lithium-oxygen battery

Abstract The sluggish oxygen reduction reaction (ORR) and oxygen evolution reaction (OER) kinetics greatly limit the development of lithium-oxygen (Li-O2) batteries. Therefore, developing efficient electrocatalysts with high stability to boost oxygen involved reactions is particularly important for promoting the application of Li-O2 batteries. Here, CoSe2@NiSe2 heterostructure with distinct heterogeneous interfaces was fabricated via deliberate interface engineering. The formation of heterogeneous interface promotes local fine atomic array distortion that can act as an additional active site of ORR/OER. In addition, CoSe2@NiSe2 with a distinct heterogeneous interface is favorable for the formation of built-in electric field during charging/discharging to enable electrodes with fast electrical transfer rates and reaction kinetics. Synergistically, the additional active sites brought by the fine atomic array distortion are highly conducive to the reversible formation and decomposition of the product. Undoubtedly, batteries with CoSe2@NiSe2 exhibit excellent discharge/charge capacity (3530.1 mA h g−1 and 3485.6 mA h g−1), low overpotential (1.21 V) and excellent electrochemical stability for over 1200 h.

Heterostructured NiS2/ZnIn2S4 Realizing Toroid-like Li2O2 Deposition in Lithium–Oxygen Batteries with Low-Donor-Number Solvents

The aprotic lithium-oxygen (Li-O2) battery has triggered tremendous efforts for advanced energy storage due to the high energy density. However, realizing toroid-like Li2O2 deposition in low-donor-number (DN) solvents is still the intractable obstruction. Herein, a heterostructured NiS2/ZnIn2S4 is elaborately developed and investigated as a promising catalyst to regulate the Li2O2 deposition in low-DN solvents. The as-developed NiS2/ZnIn2S4 promotes interfacial electron transfer, regulates the adsorption energy of the reaction intermediates, and accelerates O-O bond cleavage, which are convincingly evidenced experimentally and theoretically. As a result, the toroid-like Li2O2 product is achieved in a Li-O2 battery with low-DN solvents via the solvation-mediated pathway, which demonstrates superb cyclability over 490 cycles and a high output capacity of 3682 mA h g-1. The interface engineering of heterostructure catalysts offers more possibilities for the realization of toroid-like Li2O2 in low-DN solvents, holding great promise in achieving practical applications of Li-O2 batteries as well as enlightening the material design in catalytic systems.

Enhanced cycle stability of rechargeable Li-O2 batteries using immobilized redox mediator on air cathode

Overcoming the low round-trip energy efficiency and poor cycle stability of lithium-oxygen (Li-O2) batteries still remains a challenge. Here, we show that 2,2,6,6,-tetramethylpiperidinyl-1-oxyl (TEMPO)-immobilized air cathode can effectively reduce the charge voltage and increase the cycle stability in Li-O2 batteries. The TEMPO-immobilized air cathode is prepared using a gas diffusion layer by a simple dip coating method, in which polydopamine is used as a linker. In this method, the immobilized TEMPO on the cathode does not crossover to the anode, and the consumption of TEMPO by side reactions is minimized. As a result, the redox mediation by TEMPO is well maintained in its immobilized state. This highlights that the use of an immobilized redox mediator can be a rational strategy for expanding the practical applications of Li-O2 batteries.

Porous nanocubes La0.9Co0.8Ni0.2O3−x as efficient catalyst for Li-O2 batteries

At present, Li-O2 batteries deliver the highest energy density among rechargeable batteries, but main obstacles including low discharge capacity, high charge overpotential and low cycle stability still exist. It is essential to exploit a desirable electrocatalyst with specific structure and activity to partially solve the problems of Li-O2 batteries. In this work, an efficient catalyst of porous nanocubes La0.9Co0.8Ni0.2O3−x perovskite (PN-LCN) has been synthesized by a facile hydrothermal method, with the special porous morphology and abundant oxygen vacancies. Hence, Li-O2 batteries with the PN-LCN can deliver a specific discharge capacity of 14,360 mAh g−1 with a coulombic efficiency of 88% and a cycle stability of over 100 cycles at 300 mA g−1, which is much better than that with dense particles La0.9Co0.8Ni0.2O3-x perovskite (DP-LCN) at the same current density. The PN-LCN with special morphology and abundant oxygen vacancies is demonstrated to be an efficient catalyst towards both oxygen reduction reaction and oxygen evolution reaction, with promising the application in Li-O2 batteries.

Potential-Dependent Oxidation Mechanism of Li2O2 and Its Application in Li-O2 Batteries

Non-aqueous lithium-oxygen (Li-O2) batteries have attracted intensive research attentions owing to their potential to provide gravimetric energy density 3–5 times that of conventional Li-ion batteries. In-depth understandings of the reaction mechanisms during discharge and charge are the prerequisites for further advancement of the Li-O2 technology. The ORR has been widely established to generate Li2O2 by surface (electrochemical) or solution (chemical) pathway via manipulating the fate of superoxide intermediate (LiO2). However, the reaction mechanism of the charging reaction in Li-O2 batteries (OER, or Li2O2 oxidation) is still under debates. In this study, we report a potential-dependent oxidation mechanism of Li2O2 (charging mechanism) by examining the reaction intermediate species at a wide range of charging overpotential via thin-film rotating–ring disk electrode (RRDE) and synchrotron-based X-ray absorption near edge structure (XANES). To investigate the oxidation behavior of Li2O2 at lower overpotential, we used ruthenium (Ru) as the model catalyst to control the charging potential. To make the amount of reactant comparable to that in regular Li-O2 cells, we here employ thin-film RRDE by drop casting Valcun Carbon (VC) or VC supported Ru (Ru/VC) particles onto the glass carbon electrode (disk) to increase the total surface area, as shown in Figure 1. XANES further provides the chemical information of reaction intermediates and parasitic product that caused by the intermediates/discharge product. We will discuss potential-dependent charging reaction pathways and provide insights in the design strategy to achieve efficient Li-O2 batteries. Acknowledgement This work is supported by two grants from Research Grants Council (RGC) of the Hong Kong Special Administrative Region, China, under No. C7051-17G and CUHK 14207517. Figure 1

Highly Active Transition Metal Dichalcogenides As Bifunctional Electrocatalysts for Li-Oxygen Batteries

Lithium-air (Li-O2) batteries -comprising of an air (O2) cathode and a lithium anode- are able to deliver significantly higher amounts of theoretical energy densities compared to conventional Li-ion batteries. Therefore, these batteries have been extensively investigated lately to become the practical substitution for Li-ion batteries especially in transportation and electric vehicles. Performance of a Li-O2 battery is fundamentally governed by two main reactions occurring at the cathode: oxygen reduction reaction (ORR) during discharge and oxygen evolution reaction (OER) during charge. In order to improve the performance of Li-O2 batteries, seeking a bifunctional catalyst which operates favorably in both ORR and OER reactions, is a challenging issue. The role of various materials has been investigated in OER-ORR reduction in both aprotic and non-aprotic media, including: noble metals, metal oxides, transition metals, transition metal carbides, and etc. Among these catalysts, transition metal dichalcogenides (TMDCs) such as MoS2 indicated a superior performance towards a bifunctional catalytic activity for ORR and OER in aprotic electrolytes. Herein we report for the first time the catalytic activity of a number of novel two dimensional TMDCs with transition metals of groups V-IX and the three heavier chalcogens (S, Se, Te) in ORR-OER in an aprotic medium with Li salt. We have synthesized these materials via chemical vapor transport (CVT) and the nanoflakes accompanied by different characterization techniques such as: Raman, XPS, UPS, DLS, AFM and etc. We performed cyclic voltammetry experiements to comparatively study the TMDCs catalytic activity in ORR-OER reactions, their turnover frequency and so on. These catalysts outperformed all of the reported catalysts in aprotic media with Li salts during ORR and OER. A number of them exhibited an excellent bifunctional behavior such as: NbS2, VS2 and VSe2. Density functional theory (DFT) calculations were also performed on a number of these catalysts in order to understand their catalytic activity during ORR and OER in ionic liquid electrolyte. We believe these materials possess great potential to enhance the catalytic activity in core electrochemical reactions especially in Li-O2 battery applications.

Effect of the Activation Process on the Microstructure and Electrochemical Properties of N-Doped Carbon Cathodes in Li-O2 Batteries.

Lithium-oxygen (Li-O2) batteries have the potential to provide high energy densities; however, they suffer from low actual specific capacity and poor cycle performance. Hence, it is urgent to design a satisfactory oxygen electrode for a Li-O2 battery. In this study, carbonaceous materials, denominated CA, CB, and CC, from chitin were prepared by the three activators of H3PO4, KOH, and KHCO3 as oxygen electrode materials for Li-O2 batteries. The different carbon structural characteristics from the same precursor were regulated and controlled by different chemical reagents. Finally, the spherical particle cluster structure of CA has a high specific surface area, rich N doping, good connectivity, and uniform surface chemistry, so that CA acts as an oxygen electrode presenting excellent electron conductivity, providing sufficient, and stable electrochemical activity sites for oxygen reduction reaction and storing abundant discharge products. The electrochemical measurements indicate that at a current density of 0.02 mA/cm2, a CA-based battery delivers a high specific capacity of 16 600 mA h/g and a stable cycle performance of 210 cycles. This study proposes a functional carbonaceous material from chitin as a cathode oxygen electrode, which provides an economical and sustainable way for the improvement of oxygen electrodes and the application of Li-O2 batteries.

Oxygen defect-ridden molybdenum oxide-coated carbon catalysts for Li-O2 battery cathodes

The aprotic Li-O2 batteries with high theoretical energy density hold great promise for long-range electric vehicles and grid energy storage system. However, the high over-potential, poor cycling stability and the side reactions associated with the carbon electrocatalysts at the cathode limit the practical application of Li-O2 batteries. To address these challenges, in this work, oxygen defect-ridden molybdenum oxide (MoOx) was coated on the surface of carbon nanotubes (CNTs) (denoted as MoOx/CNT) by a facile solvothermal reaction for the first time. This MoOx layer not only protects the CNTs catalysts from the side reactions but also promotes the reversible formation of Li2O2, resulting in low overpotential and excellent cycling stability of MoOx/CNT cathode. A charging overpotential of only about 0.52 V and an enhanced stability of more than 210 cycles are obtained for the as-prepared MoOx-coated CNT cathode. First-principles study by density functional theory (DFT) reveals that the stabilization of LiO2 intermediates is enabled on oxygen-defected MoOx during discharge process, leading to the formation of large sheet-like Li2O2 crystallites that are easy to be decomposed during charge process. This makes a crucial contribution to the enhanced electrochemical performance of MoOx/CNT cathode.

A 3D free-standing thin film based on N, P-codoped hollow carbon fibers embedded with MoP quantum dots as high efficient oxygen electrode for Li-O2 batteries

An efficient oxygen electrode with excellent electrocatalytic activity and mass transportation efficiency is highly desired for the practical applications of Li-O2 batteries (LOBs). Here, we report a novel 3D free-standing film oxygen electrode based on N, P-codoped hollow carbon fiber embedded with MoP quantum dots (MoP QD@HCF). The MoP QD@HCF oxygen electrode delivers a higher discharge specific capacity of 6.75 mA h cm−2, a lower charge voltage of< 3.85 V and an enhanced rate capability (up to 0.4 mA cm−2). It is ascribed to that the N, P-codoped hollow carbon fiber with open end serves as mass transfer channels and faciliates the electrons and Li+ ions transportation. DFT calculation results show that MoP is metallic and (100) crystal plane exhibits favorable surface oxygen adsorption, resulting in a superior catalytic activity towards the formation/decomposition of Li2O2. This new electrode architecture opens a promising avenue for LOBs electrode development through optimizing the electrode components and microstructure.