With the rapidly increasing interests on wearable electronics over the past decades, the limited energy density and nondeformable configuration of conventional 2D lithium-ion batteries (LIBs) have already become the dominant obstacles that are hindering the roads of wearable consumer electronics toward ubiquity. [1][2][3][4][5] Hence, it is urgent to develop an alternative highperformance flexible energy storage device to break through the inherent restrictions of rigid LIBs. [6][7][8] The Li-CO 2 battery, a newly conceptual metal-gas battery, has been considered as a promising candidate for the next-generation high-performance electrochemical energy storage system recently. [9,10] It possesses a high theoretical energy density via the four-electrons transfer reaction (4Li + + 3CO 2 + 4e − → 2Li 2 CO 3 + C, E° = 2.80 V vs Li + /Li) and provides a novel environmentally friendly approach to CO 2 fixing which is of great benefit to alleviate global warming. [11][12][13] Interestingly, the Li-CO 2 battery is also very attractive for aerospace exploration; for example, it may be a possible energy system for providing electricity on Mars where the atmosphere consists of 96% CO 2 gas. [14] In spite of the aforementioned favorable factors, very few reports in the literature related to flexible Li-CO 2 battery devices for wearable electronics have been reported so far. After systematical investigations, it is found that the main challenges of fabricating high-performance flexible Li-CO 2 battery devices lie in the following three aspects: (1) carbon nanophases (e.g., Ketjenblack, [9,10,15] CNTs, [11,16] graphene [17,18] ), which dominate those known Li-CO 2 battery catalysts, induce the formation of Li 2 CO 3 , a wide-bandgap insulator. [19,20] It results in a sluggish kinetics for CO 2 evolution so that a high charge potential of 4.2-4.6 V was commonly required to drive the degradation of Li 2 CO 3 in most previous Li-CO 2 batteries. [10,11,17] Such high potential not only increases the risk of electrolyte decomposition but also accelerates the oxidation of electrodes. [21,22] Meanwhile, originated from the incomplete decomposition, more and more solid carbonate species accumulated in the surface of cathode during cycling, leading to a distinct decrease on catalytic performance and even the rapid extension of impedance up to a "sudden death" of the battery. [20,23,24] Consequently, the majority of those reported Li-CO 2 batteries showed a negligibleThe rapid development of wearable electronics requires a revolution of power accessories regarding flexibility and energy density. The Li-CO 2 battery was recently proposed as a novel and promising candidate for nextgeneration energy-storage systems. However, the current Li-CO 2 batteries usually suffer from the difficulties of poor stability, low energy efficiency, and leakage of liquid electrolyte, and few flexible Li-CO 2 batteries for wearable electronics have been reported so far. Herein, a quasi-solidstate flexible fiber-shaped Li-CO 2 battery with low overpotential and ...
First-principles density functional theory calculations are first used to study possible reaction mechanisms of molybdenum carbide (Mo2C) as cathode catalysts in Li-CO2 batteries. By systematically investigating the Gibbs free energy changes of different intermediates during lithium oxalate (Li2C2O4) and lithium carbonate (Li2CO3) nucleations, it is theoretically demonstrated that Li2C2O4 could be stabilized as the final discharge product, preventing the further formation of Li2CO3. The surface charge distributions of Li2C2O4 adsorbing onto catalytic surfaces are studied by using Bader charge analysis, given that electron transfers are found between Li2C2O4 and Mo2C surfaces. The catalytic activities of catalysts are intensively evaluated toward the discharge and charge processes by calculating the electrochemical free energy diagrams to identify the overpotentials. Our studies promote the understanding of electrochemical processes and shed more light on the design and optimization of cathode catalysts for Li-CO2 batteries.
Atomic configurations of two or three Pd substituents on the Au͑111͒ surface are investigated using the first-principles pseudopotential plane wave approach. Pd atoms are found to form second neighborhoods on PdAu͑111͒. The Pd-d band becomes narrow and well below the Fermi level, very different from those in a Pd film or bulk Pd. Yet the surface Pd atoms are still active and serve as independent attractive centers towards adsorbates. The special ensembles are important for catalysis applications because of their ability to confine reactants in a small region.
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