The preparation process of two-dimensional (2D) material MXenes inevitably leads to the formation of diverse functional groups on the surface, which significantly influence its electrochemical properties. Therefore, a series of bifunctionalized Mo2C MXenes with varying oxygen and sulfur coverages are investigated using first-principles calculations. It has been determined that both Mo2CO4/3S2/3 and Mo2CO2/3S4/3 exhibit kinetic and thermodynamic stability, with migration energy barriers for Li ions of 0.270 eV and 0.755 eV, respectively. The open-circuit voltages gradually decrease and eventually flatten out with the increase of ionic adsorption number. The Mo2CO2/3S4/3 decorated with a mixing ratio of 1:2 of -O and -S exhibits an exceptionally high theoretical capacity of 537 mA·h/g, highlighting its potential as a promising anode material when compared to single functional groups. These findings provide valuable insights into the regulatory mechanism of functional groups on MXenes properties and present a novel strategy for enhancing performance.

Purpose This study aimed to reveal a new pathogenic gene locus linked to mitochondrial diseases. Methods The patient's clinical data were collected; peripheral blood specimens were obtained from him and his family. Variants were identified using exome sequencing and confirmed through Sanger sequencing and pedigree analysis. Functional validation of the variant locus was accomplished via in vitro vector construction, cell transfection, mRNA and protein level detection, nonsense-mediated mRNA decay (NMD), and guanosine triphosphatase levels. Results The proband presented with recurrent convulsive seizures, hyperlactatemia, and developmental delay. Brain magnetic resonance imaging showed symmetrical abnormal signals in the bilateral thalamus. Genetic testing revealed a compound heterozygous variant of GTPBP3: NC_000019.10(NM_133644.3):c.43_52del (var1) and NC_000019.10(NM_133644.4):c.872A>G (var2), derived from the father and mother (both heterozygous), respectively, and consistent with an autosomal recessive disorder. Both the proband and his parents had significantly lower GTPBP3 mRNA levels than those of healthy controls (p < 0.05). In vitro experiments revealed that var1 leads to decreased GTPBP3 expression through the NMD pathway; var2 affects oxidative phosphorylation by reducing guanosine triphosphatase activity. Conclusion Identification of a novel compound heterozygous variant of GTPBP3 related to mitochondrial diseases offers guidance for patient diagnosis and genetic counseling.

Two-dimensional transition metal borides (MBenes) have garnered great attention in electrochemical energy storage, thanks to their unique layered structure, exceptional stability, high Young’s modulus, superior conductivity and prominent surface activity. Group VB elements V and Ta, with analogous electronic configurations and stable multivalence, yield superconducting compounds. Experimentally synthesized 2D materials suffer from functional groups and restacking, impairing conductivity and cyclability. Although O/S-modified MXenes are promising high-performance LIB electrodes, it remains unclear whether functionalized MBenes can similarly boost electrochemical performance. This work demonstrates that VBT and TaBT (T=bare, O, S, Se) exhibit excellent kinetic/thermodynamic stability and conductivity as electrodes. Based on the most stable Li adsorption sites, the Li-ion diffusion energy barriers are found to follow the order: VB (0.017 eV) < VBO (0.17 eV) < VBSe (0.21 eV) < VBS (0.23 eV); TaB (0.049 eV) < TaBO (0.21 eV) < TaBSe (0.25 eV) < TaBS (0.27 eV). With the progressive increase in the concentration of Li adsorbed on VBT and TaBT monolayers, the introduction of S and Se functional groups results in a negative open circuit voltage (OCV) during the adsorption process. In contrast, the introduction of O functional groups retains the maximum Li adsorption capacity, although the lithium storage capacity (345 mAh/g for VBO and 129 mAh/g for TaBO) is slightly lower than that of bare VB and TaB. Notably, the incorporation of the O functional group serves to modulate the voltage, thereby increasing the average OCV of VB from 0.72 V to 1.55 V, while decreasing the average OCV of TaB from 0.66 V to 0.62 V. This research offers novel insights into the exploration of suitable surface functional groups to improve the performance of anode materials in ion batteries.

This study evaluates the effectiveness of air pollution control measures in Xi’an, China, by investigating long-term changes in the concentrations, optical properties, and sources of black carbon (BC) and brown carbon (BrC). Wintertime observations of PM2.5 carbonaceous aerosols were conducted over multiple years using a continuous Aethalometer. The data were analyzed using advanced aethalometer models, potential source contribution function (PSCF) analysis, and generalized additive models (GAMs) to deconstruct emission sources and formation pathways. Our results revealed a significant decrease in the mass concentration and light absorption coefficient of BC (babs-BC) between the earlier and later study periods, indicating successful emission reductions. In contrast, the light absorption from BrC (babs-BrC) remained relatively stable, suggesting persistent and distinct emission sources. Source apportionment analysis demonstrated a temporal shift in dominant regional influences, from biomass burning in the initial years to coal combustion in later years. In addition, GAMs showed that the primary driver for liquid fuel-derived BC transitioned from gasoline to diesel vehicle emissions. For solid fuels, residential coal combustion consistently contributed over 50% of BC, highlighting that improvements in coal combustion technology were effective in reducing BC emissions. Furthermore, a substantial fraction of BrC was increased, with nocturnal peaks associated with high relative humidity, emphasizing the aqueous-phase formation influences. Collectively, these findings demonstrated that although certain control strategies successfully mitigated BC, the persistent challenge of BrC pollution necessitates targeted measures addressing secondary formation and primary fossil fuel sources.

Lithium-oxygen (Li-O2) batteries have recently shown improved kinetics of oxygen reduction/evolution reaction (ORR/OER) by redox mediators (RMs). Effective strategies are needed to protect the Li anode from side reactions with solvents, reduced oxygen species, and soluble redox intermediates. In this work, 4-fluoro-2-iodoaniline (4-F-2-IAn) is employed as a self-defensive redox mediator (RM) to facilitate the decomposition of Li2O2. Operando XRD is carried out to study the catalytic kinetics during OER process. Additionally, 4-F-2-IAn participates in in-situ formation of a stable SEI layer, which protects the Li anode through suppressing the shuttle effect, thereby promoting the cycling stability. Moreover, the evolution of the cell interface is visualized using synchrotron X-ray computed tomography (SX-CT). This work provides a good insight into Li anode protection and an in-depth exploration of in situ approaches to obtaining the interface morphology and kinetic insights into Li2O2 decomposition in RM-based Li-O2 batteries.

Developing effective heterostructure strategies to mitigate the shuttling effect and accelerate lithium polysulfide (LiPS) conversion remains a critical challenge in lithium–sulfur (Li–S) batteries. Here, we report the first carbon–free VO2–VS2 heterostructure material synthesized via in situ sulfurization, applied as a modifier on a commercial polypropylene (PP) separator (denoted as VO2–VS2@PP). The as–prepared VO2–VS2 nanorods synergistically combine the high absorptivity of VO2 with the efficient catalytic properties of VS2, simultaneously enhancing LiPS anchoring and promoting its conversion. We systematically investigate the influence of material composition on battery performance, leveraging these functional attributes, Li–S cells incorporating VO2–VS2@PP exhibit exceptional cycle stability (over 500 cycles at 1C), impressive rate performance (807 mAh·g–1 at 5C), desirable reversibility (49.9

Photothermal synergistic catalysis for dry reforming of methane (PTSC-DRM) has garnered attention for its ability to efficiently convert CH4 and CO2 into syngas by coupling thermal and renewable solar energy. A critical challenge in this field is the development of catalysts that achieve both full-spectrum utilization and excellent anti-coking performance. This study presents a Ni-Ir/CeO2@SiO2 catalyst derived from a metal-organic framework (MOF). By loading a well-dispersed Ni-Ir bimetallic alloy onto MOF-derived CeO2, we achieved synergistic activation of CO2 and CH4, while the SiO2 shell enhanced full solar spectrum utilization. Under PTSC conditions at 650 degrees C, this catalyst exhibited CO2 and CH4 conversion of 80.9 % and 74.8 %, respectively. After continuous operation at 600 degrees C for 180 h, it maintained a very low coking amount of 3.21 % (coking rate of 0.178 mgC center dot gcat - 1 center dot h- 1). Characterization results, including PL, indicated that the Ni-Ir/CeO2@SiO2 catalyst features a significantly optimized band gap structure (2.01 eV) and improved photogenerated electron lifetime. CO2-TPD and XPS analyses revealed the synergistic effect of the Ni-Ir bimetal to enhance CO2 activation and coking resistance. This research provides innovative structural design concepts and theoretical support for developing PTSC-DRM catalysts with high activity, anti-coking properties, and full-spectrum solar energy utilization.

A series of MOF-derived Ni/CeO2 (MD-Ni/CeO2) catalysts with varying loadings (0.5 wt%-5wt%) were successfully synthesized for photothermal synergistic catalysis of dry reforming of methane (PTSC-DRM). BET and HR-TEM results indicated that MD-Ni/CeO2 exhibited high specific surface area and nickel dispersion. A systematic study was conducted to investigate the effect of nickel loading on the activity and stability through catalytic evaluation and characterization. The results demonstrated that higher loadings tend to cause carbon deposition on the catalyst, while lower loadings are not favorable for H2 production. The MD-Ni/CeO2 catalyst with a 3 wt% loading was identified as the optimal concentration, achieving CO2 and CH4 conversion of 72.42 % and 66.93 % at 650 degrees C, respectively, along with H2 and CO yields of 169.22 and 182.26 mmol center dot g- 1 center dot h- 1. It also maintained good stability during a continuous catalytic evaluation over 70 h. XPS, CO pulse adsorption, and H2TPR results indicate that the 3 wt% MD-Ni/CeO2 catalyst possesses relatively stable nickel nanoparticles, the highest concentration of oxygen vacancies, and the most active oxygen species. This enhances the synergistic effect between Ni and CeO2, thereby improving light absorption capacity and carbon dioxide activation ability, which in turn enhances catalytic activity and stability. Furthermore, density functional theory revealed the promoting effect of oxygen vacancies on CO2 adsorption on MD-Ni/CeO2.

Photothermal synergistic catalysis dry reforming of methane (PTSC-DRM) has attracted considerable interest due to its capability to convert CH4 and CO2 into syngas under mild conditions. The development of highperformance catalysts that efficiently harness both light and heat while resisting carbon deposition remains challenging. In this study, we present a Ni/CeZrO2 catalyst derived from metal-organic frameworks (MOF). Characterization techniques such as TEM confirmed the presence of abundant interface sites, which enhance the metal-support interactions. This configuration facilitates the establishment of a CO2 molecular fence around nickel nanoparticles, thereby increasing reaction rates and mitigating carbon deposition through enhanced CO2 photoactivation. At 650 degrees C, the conversion rates of CH4 and CO2 reached 63.9 % and 71.1 %, respectively. In situ DRFITS and CO2-TPD characterization, along with theoretical calculations, revealed superior CO2 adsorption at the Ni-O-Zr sites, promoting the formation of carbon-tolerant intermediates (CHxO*) under light irradiation, which are subsequently oxidized by OH* to produce CO and H2. This remarkable light-induced decarbonization mechanism allows the catalyst to effectively suppress carbon deposition and accelerate carbon oxidation. At 600 degrees C, unlike the severe carbon accumulation observed with Ni/CeO2 during 70 h of online testing, the Ni/ CeZrO2 catalyst maintains stable PTSC-DRM activity for over 250 h without significant performance degradation.

SnO2 is used as electrode material with excellent properties, but it has some disadvantages such as slow reaction kinetics, low inherent conductivity and complex preparation process. Here, SnO2@carbon nanotubes (SnO2@CNTs) is synthesized through an efficient method of one-pot alternating current electrochemical dispersion. By using heat treatment at 400 °C, the SnO2@CNTs-400 composite material with abundant mesoporous structure is obtained, while the crystal particles are grown, and a strong bonding effect is formed with CNTs via powerful Sn—O—C bond. Benefiting from the introduction of high electrical conductivity CNTs and outstanding structural characteristics, as-prepared composite material (SnO2@CNTs-400) exhibit enhanced diffusion dynamics, lithium-ion transmission rate and structural steadiness. The specific capacity of SnO2@CNTs and SnO2@CNTs-400 as anodes for lithium-ion batteries can reach 690.2 mA·h/g and 836.5 mA·h/g, respectively, after 100 cycles at 0.5 A/g. The abundant chemical bonds and porous structure can be formed in composite via alternating current synthesis method, which takes significant in improving electrochemical properties.

Developing efficient trifunctional electrocatalysts for oxygen reduction reaction (ORR), oxygen evolution reaction (OER), and hydrogen evolution reaction (HER) is pivotal for advancing sustainable energy technologies. Herein, the crafting of Mott-Schottky (MS) electrocatalysts is presented, enabling high-performance Zn-air batteries (ZABs) and water electrolysis with record-breaking cycling stability. These catalysts are created through a unique Exfoliation-Intercalation-Assembly (EIA) strategy, involving in-situ constructing homologous metal alloy/metal oxide MS junction anchored on nitrogen-doped carbon nanosheets. Notably, the resulting MS electrocatalysts manifest exceptional ORR/OER/HER activity and durability, achieved through precise modulation of electronic structure (i.e., conductivity, interface charge polarization/redistribution, and d-band centre alignment) by integrating homologous heterojunction. Density functional theory (DFT) calculations further reveal that the MS effect optimizes the intermediate formation (i.e., OOH*) and adsorption/desorption (i.e., H*), affords a dual-electron transfer channel, reduces energy barriers, thereby markedly improving ORR/OER/HER performance. The ZABs assembled with MS electrocatalysts deliver high power density, large specific capacity, and ultra-long cycle life in both aqueous and solid-sate electrolytes. Additionally, the catalysts exemplify outstanding water splitting performance at a low cell voltage and notable durability, surpassing the benchmark IrO2-Pt. The superior durability of MS electrocatalysts-based ZABs and water electrolysis outperforms existing alternatives, underscoring their immense potential for next-generation renewable energy systems.

A recent paper published in this journal, titled Synthesis and in situ sulfidation of molybdenum carbide MXene using fluorine-free etchant for electrocatalytic hydrogen evolution reactions, reports the successful preparation of MoS2/Mo2CTx. The process utilizes Mo3AlC2 as the precursor, synthesizes Mo2C MXene via a fluorine-free etching method employing NaOH and Na2S, combined with microwave hydrothermal technology, and then performs in situ sulfidation using thioacetamide (TAA). Traditionally, Mo2C MXene can only be synthesized using Mo2Ga2C as the precursor. The commented paper reports, for the first time, the preparation of Mo2C MXene with Mo3AlC2 as the precursor. If this finding holds, it will significantly reduce the production cost. Thus, this paper further clarifies the core scientific issues of molybdenum carbide MXenes. Theoretically, the etching of Mo3AlC2 to remove the Al layer should yield Mo3C2 MXene instead of Mo2C MXene. If the product is confirmed to be Mo3C2 MXene or Mo2C MXene, the two corresponding possible reaction equations are proposed, respectively. As a stable new phase, Mo3C2 MXene differs essentially from Mo2C MXene in crystal structure and theoretically exhibits higher structural stability. By clarifying the corresponding relationship between phase structures, and supplementing the transformation mechanism and characterization methods, this paper ensures the rigor of molybdenum carbide MXene materials and the scientific validity of their performance optimization.

Photothermal synergistic catalysis (PTSC) offers promising potential for the dry reforming of methane (DRM) to produce syngas, but designing suitable catalysts suitable for photothermal processes poses significant challenges. In this study, we present a core -shell catalyst consisting of a SiO2 shell encapsulating Ni loaded on the CeO2-ZrO 2 support, which proved to be well -suited for PTSC-DRM under milder conditions. Compared to traditional thermal catalysis (TC), PTSC at 600 degrees C exhibited superior CH4/CO2 conversions (63.5 %/55.9 %) and higher H 2 /CO yields (137.0 mmol & sdot; g -1 & sdot; h -1 /182.9 mmol & sdot; g -1 & sdot; h -1 ). The TOFs under PTSC-DRM are 1.3-2.9 times higher than the corresponding TOFs in TC-DRM. The catalyst demonstrated strong stability during a 60-h aging test, which can be attributed to the restricted migration of Ni and the accelerated movement of oxygen induced by illumination via structure effect which also lead to the boosted activity benefited from a reduced bandgap of 2.2 eV and improved charge separation/migration efficiency during PTSC reaction.

Humic-like substances (HULIS) are a major component of brown carbon and consequently play a major role in climate change. In this study, 70 PM2.5 samples were collected from Xi'an in winter 2019 and summer 2020. Neutral HULIS (HULIS-n), acidic HULIS (HULIS-a), and high-polarity water-soluble organic compounds (HP-WSOC) were analyzed to determine their carbon concentrations and measure their ultraviolet-visible absorption and infrared spectra. Of the three components, HULIS-n had the highest carbon content in both winter (3.29 & PLUSMN; 1.45 mg m-3) and in summer (1.38 & PLUSMN; 1.10 mg m-3). The semiquantitative results for the functional groups revealed that HP-WSOC was rich in carboxylic acids and had high aromaticity in winter, whereas HULIS-n was rich in carboxylic acids in summer. Moreover, HULIS-a was richer in nitrate esters and saturated aliphatic hydrocarbons in summer than in winter. The results for specific ultraviolet absorbance (SUVA) and E250/E365 revealed that HULIS had higher molecular weight and aromaticity in winter than in summer. HULIS-n dominated in the total light absorption of HULIS thorn HP-WSOC in both winter (73.08%) and summer (48.57%). Overall, the results on the carbon content, optical properties, and functional groups of WSOCs with differing polarity can improve understanding of environmental and climatic effects.& COPY; 2023 Chinese Society of Particuology and Institute of Process Engineering, Chinese Academy of Sciences. Published by Elsevier B.V. All rights reserved.

Abstract Highly fluorinated electrolytes have proved effective in improving electrochemical stability of lithium metal batteries. However, excessive fluorination not only detrimentally impacts the electrolyte ionic conductivity, but also inevitably forms the over‐fluorinated interphases with sluggish ion diffusivity. Herein, a strategy on remodeling Li+ solvation structure in highly fluorinated electrolyte aided is proposed by fluorinated amide (FDMA), which denoted as “shielding agent”. Benefitting from FDMA's high donor number (DN) value (22.1), the Li+‐dipole (fluoroethylene carbonate (FEC) or trans‐4,5‐Difluoroethylenecarbonate (DFEC)) interaction is interrupted and the participation of FDMA in primary solvation sheath fructify the solid‐electrolyte interphase without scarifying the privilege of fluorinated electrolyte on interphase chemistry. Eventually, the optimal high‐fluorinated electrolyte (FDMA/DFEC + 1.0 mol L−1 LiTFSI) with this unique shielding effect displays high ionic conductivity and rapid Li+ desolvation behavior, enabling Li||LiNi0.6Co0.2Mn0.2O2 (Li||NCM622) to achieve an ultralong cycle‐life of 2000 cycles at 1C with 84.7% capacity retention. Even under extreme conditions (NCM622: 10 mg cm−2; electrolyte: 20 µL; Li: 50 µm), the Li||NCM622 displays excellent electrochemical performance. Additionally, 447 Wh kg−1 Li||LiNi0.8Co0.1Mn0.1O2 (Li||NCM811) pouch cells have been successfully fabricated and demonstrate an exceptional cycle‐life over 150 cycles. The proposed “shielding” strategy to modulate the solvation structure paves the way for developing practical LMBs with fluorinated electrolytes.

Anthropogenic emissions have emerged as an important source of urban atmospheric PM2.5, exacerbating air pollution and the associated health implications. This study analyses PM2.5, originating from major anthropogenic sources (industries, motor vehicles, and solid-fuel combustion for domestic applications) in the Guanzhong Plain in China, along with the parent- (p-), alkylated- (a-), and oxygenated- (o-) polycyclic aromatic hydrocarbons (PAHs) and reactive oxygen species (ROS) levels in PM2.5. Industrial emissions are mainly characterised by high abundances of benzo[b]fluoranthene (BbF), benzo[k]fluoranthene (BkF), and benz[a]fluoranthene (BaF). The 4-ring p-PAHs, such as fluoranthene (FLA), pyrene (PYR), benzo[a]anthracene (BaA), and chrysene (CHR) proportions and the diagnostic ratios of indeno[1,2,3-cd]pyrene (IcdP)/[IcdP + benzo[ghi]perylene (BghiP)] and 1-acenaphthenone (1ACO)/[1ACO + 9-fluorenone (9FO)] in motor vehicle emission PM2.5 were higher than the other sources. Household solid fuel combustion features high proportions of methylnaphthalene (M-NAP), i.e., 2 M-NAP and 1 M-NAP and 3-ring p-PAHs. Acenaphthylene (ACY), acenaphthene (ACE), anthracene (ANT), 1,4-chrysenequinone (1,4CHRQ), and reactive oxygen species (ROS) were positively correlated among the three anthropogenic sources. Moreover, the correlations between other PAHs and ROS varied significantly among the three sources. As mixed and compound organic pollutants, 2- and 3-ring p-PAHs were more positively correlated with the ROS activity of household solid fuel combustion sources compared with industrial and motor vehicle sources. Based on the relative contribution of these three sources to PAHs in PM2.5, we estimated the cancer risks of males and females in the Guanzhong area to be 2.95 × 10-6 and 2.87 × 10-6, respectively, exceeding the safety threshold of 1 × 10-6. This study provides a basic dataset for conducting a refined source apportionment of PM2.5 and a scientific basis for further understanding the relationship between PM2.5, PAHs, and ROS in northern China.

Vanadium-based materials have been widely investigated as cathode materials for aqueous zinc-ion batteries because of their multiple valences, large interlayer spacing and open framework. However, their sluggish reaction kinetics, poor structural stability and cycling stability at low rates still limit their further development. At present, the improvement of vanadium-based materials mostly involves complex processes or expensive materials that are difficult to synthesize on a large scale. In this work, by introducing an inorganic salt (NH4)2HPO4 as an additive and adjusting the reaction temperature of hydrothermal synthesis, a composite vanadium oxide (NVO(2 1 0)-2P) with the coexistence of NH4V4O10 and V5O12 center dot 6H2O was successfully synthesized. Compared with the surfactant-assisted process, the inorganic salt-assisted hydrothermal synthesis has the advantages of being greener and more environmentally friendly. As a cathode material for aqueous zinc ion batteries, the obtained NVO(2 1 0)-2P shows excellent cycle stability at low current density (88.1 % retention over 250 cycles at 0.3 A/g and 80 % after 600 cycles at 0.5 A/g). The excellent electrochemical performance is attributed to the wellstructured nanosheets synthesized using (NH4)2HPO4 as an additive. At the same time, the generated V5O12 center dot 6H2O provides a large interlayer distance, reduces the structural water molecules of electrostatic interaction and indirectly forms a heterogeneous layered structure with NH4V4O10, which reduces the distribution density of NH4+ and avoids irreversible deamination.

Solid-state electrolytes (SSEs) are essential materials in all -solid-state lithium -metal batteries. However, a comprehensive SSE possessing high ionic conductivity, broad electrochemical window, and high thermal stability remains elusive. In this work, a novel bi-phase SSE featuring a shape memory effect is developed by in -situ thermal cross -linking of 2 -ethyl cyanoacrylate (CA), polyethylene glycol methyl ether acrylate (PEGMEA), succinonitrile (SN), and fluoroethylene carbonate (FEC) additives. Due to the phase separation phenomenon and interfacial Li -ion conduction, the bi-phase SSE exhibits a room -temperature ionic conductivity of 1.9 mS cm( -1). Meanwhile, the bi-phase SSE exhibits a high oxidation potential of 4.9 V (vs Li/Li+), and a lithium -ion transference number (t(Li+)) of 0.56. Coupling with LiNi0.8Co0.1Mn0.1O2 (NCM 811) cathode and 11 mu m bi-phase SSE, solid-state lithium metal batteries (SSLMBs) demonstrate long-term cycling stability (capacity retention > 92% after 250 cycles), excellent rate performance (126 mA h g(-1) at 2 C, and high -voltage stability (208 mA h g(-1) at 4.5 V). This investigation demonstrates the potential of bi-phase SSEs as a promising material for the development of high-performance SSLMBs.

Due to the rapid evolution of the global electronic product industry, the limited availability of lithium resources has prompted extensive research into alternative metal ion batteries that can substitute for lithium batteries. The exceptional potentiality for MXenes as electrode materials in energy storage batteries is demonstrated by excellent conductivity, expansive surface area, and mechanical strength. The performance of Na and Mg on Mo2C and Mo2CO2 monolayers have been investigated employing first-principles calculations, including geometry configurations, electronic structures, ion diffusion properties, open-circuit voltages, and theoretical specific capacities. The conductivity of stable anodes is superior both before and after ion adsorption. Additionally, the formation energies of Na/Mg on the monolayer are negative, indicating a strong binding between metal atoms and the substrate. The migration energy barriers of Na and Mg on Mo2C are estimated to be 0.017 eV and 0.070 eV, respectively, suggesting a significant level of mobility and reversibility for Mo2C. The predicted range of average open-circuit voltages for Na/Mg-ion battery anodes is approximately 0.05–1.00 V in the case of Mo2C and Mo2CO2. The highest concentrations of Na and Mg atoms on Mo2C and Mo2CO2 are achieved through multilayer adsorption up to Mo2CNa3.3, Mo2CMg2, Mo2CO2Na3.3, and Mo2CO2Mg1.8, resulting in corresponding theoretical capacities of 438, 526, 379 and 411 mA·h/g, respectively. In conclusion, the outstanding electrochemical performance of Mo2C and Mo2CO2 anode materials in sodium-ion batteries (SIBs) and magnesium-ion batteries (MIBs) has prompted the exploration of other MXenes electrodes with advantageous characteristics for ion battery applications, contributing to the advancement of renewable energy technology.