Computational and Theoretical Chemistry最新文献_第10页

Highly sensitive detection of dissolved transformer gases on Pd modified g-C3N4:A first-principles study Pd改性g-C3N4上溶解变压器气体的高灵敏度检测：第一性原理研究

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry

Pub Date : 2026-02-01 Epub Date: 2025-12-21 DOI: 10.1016/j.comptc.2025.115642

Ying Duan , Jide Zhang , Shuai Yuan , YunPeng Ge , ZengMing Qin , ShuaiWei Wang

The adsorption of three typical dissolved gases (CO, C₂H₂, and C₂H₄) from oil-immersed transformers on Pd-modified g-C₃N₄ was studied by DFT. A strong interaction is observed between the Pd atom and the C₃N₄, indicated by a binding energy of −4.936 eV. To understand the adsorption characteristics of the Pd-C₃N₄, we fully analyzed its adsorption configurations, charge density difference, and electronic properties. This analysis results that chemisorption occurs in three systems. The sensing response was analyzed to evaluate the resistive sensing potential of the Pd-C₃N₄ for CO, C₂H₂, and C₂H₄. The results indicate a high sensitivity for these gases. WF analysis reveals the potential of the Pd-C₃N₄ for WF-based C₂H₄ sensing. The results indicate that the Pd-C₃N₄ holds significant promise for dissolved gas sensing. This suggests it could be further explored as a typical sensing device to monitor the operational status of oil-immersed transformers, providing a valuable tool for condition assessment.

采用DFT法研究了pd改性g-C3N4对油浸变压器中3种典型溶解气体（CO、C2H2和C2H4）的吸附性能。Pd原子与C3N4之间存在强相互作用，结合能为- 4.936 eV。为了了解Pd-C3N4的吸附特性，我们对其吸附构型、电荷密度差和电子性质进行了全面分析。分析结果表明，化学吸附发生在三种体系中。通过对传感响应的分析，评价了Pd-C3N4对CO、C2H2和C2H4的电阻传感电位。结果表明对这些气体有很高的灵敏度。WF分析揭示了Pd-C3N4在基于WF的C2H4传感方面的潜力。结果表明，Pd-C3N4在溶解气体传感方面具有重要的前景。这表明它可以作为一种典型的监测油浸变压器运行状态的传感装置，为状态评估提供有价值的工具。

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引用次数: 0

Tuning surface stability and hydrogen diffusion on nano magnesium surface via nonmetallic heteroatom functionalization: A first-principles study 非金属杂原子功能化调控纳米镁表面稳定性和氢扩散：第一性原理研究

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry

Pub Date : 2026-02-01 Epub Date: 2025-12-09 DOI: 10.1016/j.comptc.2025.115630

Haipeng Chen , Wenran Meng , Yiming Li , Shuwen Hou , Minjian Yang , Pei Liu , Baozhong Liu

Nano-Mg-based hydrogen storage materials exhibit superior hydrogen storage performance, but their poor safety hinder practical applications. A promising strategy to improve the safety of these materials involves constructing a nonmetallic heteroatom passivation layer on nano-Mg surface through small molecules dissociation. Herein, first-principles calculation was employed to study the adsorption and dissociation of CH₄, NH₃, H₂O, and H₂S molecules on Mg(0001), as well as to clarify the effect of the passivation layer on hydrogen diffusion. The introduction of heteroatom enhances small molecules adsorption through strengthened orbital hybridization between H and Mg atoms. Increasing heteroatom coverage reduces the density of states near the Fermi level, lowers surface energy, and improves surface stability, consequently increasing the dissociation energy barriers of small molecules and increasing the diffusion energy barriers of hydrogen. H₂S emerges as the ideal option for constructing a passivation layer because it can readily form a passivation layer and effectively balance safety and hydrogen diffusion. This study can provide valuable insights for designing nano-Mg-based hydrogen storage materials with optimized safety and thermodynamic properties.

纳米镁基储氢材料具有优异的储氢性能，但其安全性较差，阻碍了其实际应用。通过小分子解离在纳米镁表面构建非金属杂原子钝化层是提高材料安全性的一种很有前景的策略。本文采用第一性原理计算研究了CH4、NH3、H2O和H2S分子在Mg（0001）上的吸附和解离，并阐明了钝化层对氢扩散的影响。杂原子的引入通过H和Mg原子之间的轨道杂化增强了小分子的吸附。增加杂原子覆盖率降低了费米能级附近的态密度，降低了表面能，提高了表面稳定性，从而增加了小分子的解离能垒，增加了氢的扩散能垒。H2S成为构建钝化层的理想选择，因为它可以很容易地形成钝化层，并有效地平衡安全性和氢气扩散。该研究可为设计具有优化安全性和热力学性能的纳米镁基储氢材料提供有价值的见解。

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引用次数: 0

First-principles investigation of phosphorus-rich Zintl phases X₄P₆ (X = K, Rb, Cs) for efficient visible-light-driven photocatalytic energy conversion 富磷Zintl相X₄P₆（X = K, Rb, Cs）高效可见光催化能量转换的第一性原理研究

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry

Pub Date : 2026-02-01 Epub Date: 2025-12-29 DOI: 10.1016/j.comptc.2025.115653

S. Bendouda, M. Batouche, M.E.A. El Goutni, T. Seddik, Baltach Hadj

This comprehensive study employs density functional theory (DFT) calculations within the WIEN2k framework to systematically explore the structural, electronic, optical, and photocatalytic properties of phosphorus-rich Zintl-phase compounds X₄P₆, where X represents the alkali metals K, Rb, or Cs. Electronic structure calculations using the HSE hybrid functional reveal indirect bandgaps ranging from 1.23 eV (K₄P₆) to 1.40 eV (Cs₄P₆), optimally positioned for visible-light absorption, with enhanced charge-carrier dynamics driven by orbital hybridization. Optical characterizations demonstrate strong absorption coefficients exceeding 20 × 10⁴ cm⁻¹ across the visible spectrum, with K₄P₆ exhibiting superior light-harvesting efficiency. Band-edge alignment calculations confirm thermodynamic suitability for spontaneous water splitting, with conduction-band minima at −0.11 to −0.20 eV and valence-band maxima at +1.12 to +1.20 eV versus the normal hydrogen electrode (NHE), with Cs₄P₆ offering optimal overpotentials. This extended analysis, enriched with in-depth physical insights into lattice dynamics, charge transport, and optical interactions, establishes X₄P₆ compounds as highly promising candidates for sustainable solar-to‑hydrogen energy conversion, with potential for further optimization through compositional engineering.

这项综合研究采用WIEN2k框架内的密度泛函理论（DFT）计算，系统地探索了富磷锌相化合物X₄P₆的结构、电子、光学和光催化性能，其中X代表碱金属K、Rb或Cs。利用HSE杂化泛函进行的电子结构计算显示，间接带隙范围从1.23 eV （K₄P₆）到1.40 eV （Cs₄P₆），最适合可见光吸收，轨道杂化驱动的电荷载流子动力学增强。光学表征表明，在可见光谱上，K₄P₆的吸收系数超过20 × 104 cm−1，具有优异的光捕获效率。带边校准计算证实了自发水分解的热力学适用性，与普通氢电极（NHE）相比，导带最小值为- 0.11至- 0.20 eV，价带最大值为+1.12至+1.20 eV， Cs₄P₆提供最佳过电位。这一扩展分析，丰富了对晶格动力学、电荷输运和光相互作用的深入物理见解，确立了X₄P₆化合物作为可持续太阳能到氢能源转换的极有前途的候选者，并有可能通过成分工程进一步优化。

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引用次数: 0

Effect of 3d transition metal doping (Mn, Fe, Co, Ni) on the electronic and magnetic properties of Pd alloys at low impurity concentrations: An Ab initio study 三维过渡金属掺杂（Mn, Fe, Co, Ni）对低杂质Pd合金电子和磁性能的影响：从头算研究

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry

Pub Date : 2026-02-01 Epub Date: 2025-11-28 DOI: 10.1016/j.comptc.2025.115620

Irina I. Piyanzina , Zarina I. Minnegulova , Regina M. Burganova , Oleg V. Nedopekin , Igor V. Yanilkin , Vasiliy S. Stolyarov , Amir I. Gumarov

Low-impurity ferromagnetism remains a challenging problem without a unified theoretical description. We systematically investigate Pd

_{1 - x} M e_{x}

alloys (Me = Mn, Fe, Co, Ni) using first-principles DFT across impurity concentrations from 1 to 100 at.

%

. Our refined methodology accurately predicts magnetic and electronic properties, tracing the transition from isolated magnetic impurities to bulk ferromagnetism. We identify critical concentrations where spontaneous magnetization appears and observe a sharp onset of magnetic ordering at dilute limits. For Mn- and Ni-doped systems, the critical concentration is found near 3 at.%, corresponding to ferrimagnetic ordering in both cases. In contrast, Fe- and Co-doped alloys exhibit no distinct critical threshold within the studied range, suggesting that the onset occurs below 1 at.%. Pd-Fe displays ferrimagnetic behavior, while Pd-Co is in ferromagnetic state. Overall, the maximal magnetic moments per impurity are similar for all series, lying within

13 - 15 μ_{B}

. Moreover, electronic structure analysis, including atomic, spin-, and orbital-resolved density of states, clarifies the formation and spatial evolution of magnetic clusters. This work provides new theoretical insights into the microscopic mechanisms underlying low-impurity ferromagnetism in Pd-based alloys.

低杂质铁磁性仍然是一个具有挑战性的问题，没有一个统一的理论描述。我们系统地研究了Pd1−xMex合金（Me = Mn, Fe, Co, Ni），使用第一性原理DFT在杂质浓度从1到100 at.%。我们的改进方法准确地预测了磁性和电子性质，追踪了从孤立的磁性杂质到整体铁磁性的转变。我们确定了自发磁化出现的临界浓度，并观察到在稀释极限下磁性有序的急剧开始。对于Mn和ni掺杂体系，临界浓度在3 at附近。%，对应于两种情况下的铁磁有序。相比之下，铁和共掺杂合金在研究范围内没有明显的临界阈值，表明发生在1 at.%以下。Pd-Fe表现为铁磁态，Pd-Co表现为铁磁态。总体而言，各系列样品中每个杂质的最大磁矩基本一致，均在13 ~ 15μB之间。此外，电子结构分析，包括原子、自旋和轨道分辨态密度，阐明了磁团簇的形成和空间演化。这项工作为钯基合金低杂质铁磁性的微观机制提供了新的理论见解。

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引用次数: 0

Exploring the stability and reactivity of Ga, In, and Hg interactions with TNT: Insights from DFT calculations 探索Ga， In和Hg与TNT相互作用的稳定性和反应性：来自DFT计算的见解

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry

Pub Date : 2026-02-01 Epub Date: 2025-11-17 DOI: 10.1016/j.comptc.2025.115596

Jerimiah A. Zamora, Michelle L. Pantoya, Adelia J.A. Aquino

This work models the interaction of Ga, In, and Hg with the nitroaromatic explosive 2,4,6-trinitrotolulene (TNT) using density functional theory (DFT). The electronic properties of Ga and In are hypothesized to destabilize TNT and may induce decomposition when in atomic scale proximity. TNT configurations (monomer, dimer, and trimer) were examined. The formation energies (ΔE_f), enthalpies (ΔH_f), and Gibbs free energies (ΔG_f), energy gap (Δε), charge analysis (NPA), deformation energies (E_d), stabilization energy (E⁽²⁾), and weak interaction (NCI) are computed for all complexes. Ga-(TNT)_n and In-(TNT)_n complexes show enhanced reactivity across all configurations, with decreasing energy gaps as n increases, consistent with prior DFT studies on Al–TNT complexes. NPA, E⁽²⁾, and NCI analyses indicate charge transfer, orbital overlap, and steric effects driving Ga and In complexes formation, but not for Hg. Overall, thermodynamic results suggest Ga and In may destabilize TNT, offering potential for applications that neutralize its explosive potential.

本文利用密度泛函理论（DFT）模拟了Ga、In和Hg与硝基芳香炸药2,4,6-三硝基甲苯（TNT）的相互作用。假设Ga和In的电子性质会破坏TNT的稳定性，并可能在原子尺度接近时引起分解。研究了TNT的构型（单体、二聚体和三聚体）。计算了所有配合物的形成能（ΔEf）、焓（ΔHf）、吉布斯自由能（ΔGf）、能隙（Δε）、电荷分析（NPA）、变形能（Ed）、稳定能（E(2)）和弱相互作用（NCI）。Ga-(TNT)n和In-(TNT)n配合物在所有构型中都表现出增强的反应性，随着n的增加，能隙减小，这与之前Al-TNT配合物的DFT研究结果一致。NPA、E(2)和NCI分析表明，电荷转移、轨道重叠和空间效应驱动了Ga和In络合物的形成，但对Hg没有影响。总的来说，热力学结果表明，Ga和In可能会破坏TNT的稳定，为中和其爆炸潜力提供了潜在的应用。

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引用次数: 0

Quantum chemical studies on chelator combination in Hg2+, Pb2+ and UO22+ poisonings 螯合剂组合对Hg2+、Pb2+和UO22+中毒的量子化学研究

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry

Pub Date : 2026-02-01 Epub Date: 2025-11-20 DOI: 10.1016/j.comptc.2025.115599

Xiaoyan Cao , Michael Dolg

A systematic quantum chemical investigation was conducted at the density functional theory level, employing relativistic pseudopotentials for Hg, Pb, and U, to investigate the detoxification from heavy metal ions (M²⁺ = Hg²⁺, Pb²⁺, and UO₂²⁺) using the chelator combination of H₂BAL (British Anti-Lewisite) and H₄DMSA (meso-dimercaptosuccinic acid). Target compounds for detoxification included model systems of a classical zinc-finger protein (ZnF) and calmodulin (CaM), where Zn²⁺and Ca²⁺ were replaced by a poisonous M²⁺ ion, i.e., Hg²⁺-ZnF, Pb²⁺-ZnF, Pb²⁺-CaM, and UO₂²⁺-CaM. It was found that M²⁺ coordinates with up to two DMSA units to form stable complexes, whereas for BAL the coordination numbers were two for Hg²⁺ and Pb²⁺, and four for UO₂²⁺. The calculated negative changes of Gibbs free energies ΔG in the metal-ligand exchange reactions between M²⁺-ZnF and neutral/anionic BAL indicate thermodynamically spontaneous processes. Our results demonstrate that the H₂BAL/H₄DMSA combination might be a promising strategy for uranyl (UO₂²⁺) detoxification.

利用Hg、Pb和U的相对论赝势，在密度泛函理论水平上进行了系统的量子化学研究，研究了H₂BAL （British Anti-Lewisite）和H₄DMSA （meso- dimercapto琥珀酸）的螯合剂组合对重金属离子（M2+ = Hg2+、Pb2+和UO22+）的解毒作用。解毒的目标化合物包括经典锌指蛋白（ZnF）和钙调蛋白（CaM）的模型系统，其中Zn2+和Ca2+被有毒的M2+离子取代，即Hg2+-ZnF， Pb2+-ZnF， Pb2+-CaM和UO22+-CaM。发现M2+与2个DMSA单元配位形成稳定的配合物，而对于BAL， Hg2+和Pb2+的配位数为2，UO22+的配位数为4。计算得到的M2+-ZnF与中性/阴离子BAL之间的金属配体交换反应中Gibbs自由能ΔG的负变化表明了热力学自发过程。我们的研究结果表明，H2BAL/H4DMSA组合可能是一种有希望的铀酰（UO22+）解毒策略。

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引用次数: 0

Unveiling crystalline modifications on the energy landscape of Cr3Si3N8 using the multi-methodological approach 利用多方法揭示Cr3Si3N8晶体修饰的能量景观

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry

Pub Date : 2026-02-01 Epub Date: 2025-12-11 DOI: 10.1016/j.comptc.2025.115632

T. Škundrić , J.C. Schön , J. Zagorac , M. Pejić , D. Zagorac

A multi-methodological approach combining global energy landscape exploration, systematic structure design, and data mining that had been previously successfully applied to Cr₂SiN₄ and CrSi₂N₄, was also employed to explore the range of potential modifications in Cr₃Si₃N₈. The global optimization method identified eight promising low-energy structure candidates and successfully determined the global minimum. Additionally, the data mining method identified one promising structure candidate, while the Primitive Cell for Atom Exchange (PCAE) approach generated two additional promising candidates, bringing the total number of energetically favorable structures to eleven. All candidates were re-optimized by ab initio calculations employing two functionals, GGA-PBE and LDA-PZ, and their chemical bonding was investigated. To assess the stability and mechanical properties of the predicted crystal structures and their behavior under extreme conditions, the E(V) and H(p) curves were computed on the ab initio level, the Born stability criteria were checked, and the bulk modulus, volume, total energy, and Gibbs free energy were calculated within a pressure range of up to 10 GPa.

该研究还采用了一种多方法方法，将全球能源格局勘探、系统结构设计和数据挖掘相结合，该方法已成功应用于Cr2SiN4和CrSi2N4，以探索Cr3Si3N8的潜在修饰范围。全局优化方法确定了8个低能量候选结构，并成功确定了全局最小值。此外，数据挖掘方法确定了一个有希望的候选结构，而原始细胞原子交换（PCAE）方法产生了另外两个有希望的候选结构，使能量有利结构的总数达到11个。采用ga - pbe和LDA-PZ两个官能团进行从头算优化，并对它们的化学键进行了研究。为了评估预测晶体结构的稳定性和力学性能及其在极端条件下的行为，在从头计算水平上计算了E(V)和H(p)曲线，检查了Born稳定性准则，并在高达10 GPa的压力范围内计算了体积模量，体积，总能量和吉布斯自由能。

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引用次数: 0

Aging-induced changes in the molecular structure and interactions of pavement asphalt 老化诱导的路面沥青分子结构变化及其相互作用

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry

Pub Date : 2026-01-01 Epub Date: 2025-10-31 DOI: 10.1016/j.comptc.2025.115579

Peng Cui , Shideng Yuan , Xuxue Zhang , Lin Wang , Xiaorong Cao , Heng Zhang

Asphalt aging critically influences pavement durability, underscoring the need to understand its molecular changes. This study explored the changes in the molecular structure and interactions of pavement virgin and aged asphalt. Research suggests that the introduction of heteroatoms during the aging process primarily alters the fundamental characteristics of asphalt molecules, such as broadening their electrostatic potential distribution (by approximately 30 %), weakening the uniform negative electrostatic potential of the central aromatic rings, and doubling the polarity of asphalt molecules (from 7.9 to 16.0). The changes in molecular properties directly affect the aggregation characteristics between different asphalt molecules. Compared to the virgin asphalt molecules, the dimers of aged asphalts exhibit higher interaction energies (−61.81 kcal mol⁻¹ vs. -39.25 kcal mol⁻¹). This interaction improves asphalt stability and durability but can increase brittleness and cracking, especially at low temperatures. The findings clarify asphalt aging mechanisms and their impact on pavement durability.

沥青老化严重影响路面耐久性，强调需要了解其分子变化。本研究探讨了路面初沥青和老化沥青分子结构的变化及其相互作用。研究表明，老化过程中杂原子的引入主要改变了沥青分子的基本特性，如扩大了其静电势分布（约30%），削弱了中心芳香环均匀的负静电势，并使沥青分子的极性翻倍（从7.9到16.0）。分子性质的变化直接影响不同沥青分子之间的聚集特性。与原始沥青分子相比，老化沥青的二聚体表现出更高的相互作用能（- 61.81 kcal mol - 1比-39.25 kcal mol - 1）。这种相互作用提高了沥青的稳定性和耐久性，但也增加了沥青的脆性和开裂性，尤其是在低温下。研究结果阐明了沥青老化机理及其对路面耐久性的影响。

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引用次数: 0

Molecular dynamics insights of organic and inorganic aerosol interactions with a DPPC-based lung surfactant membrane model 基于dppc的肺表面活性剂膜模型的有机和无机气溶胶相互作用的分子动力学见解

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry

Pub Date : 2026-01-01 Epub Date: 2025-10-27 DOI: 10.1016/j.comptc.2025.115557

Samaneh Boroomand , Delara Mohammad-Aghaie , Fatemeh Mohammadpour

This study investigates the effect of organic aerosols, focusing on fulvic acid (FA), compared to inorganic aerosols represented by tri-silicic acid (TSA), on the DPPC-based Lung Surfactant Membrane Model. Although ADME (absorption, distribution, metabolism, and excretion) predictions indicate that highly water-soluble organic aerosols have minimal health risks due to low bioavailability, experimental data often challenge these assumptions. Utilizing molecular dynamics (MD) simulations, we analyze the interactions of FA and TSA with a model pulmonary surfactant membrane (DPPC bilayer). Our findings demonstrate that FA inflicts significantly greater damage to the DPPC bilayer compared to TSA, contradicting prevailing beliefs regarding the relative safety of organic aerosols. This research emphasizes the intricate nature of biological interactions and highlights the critical need for a more comprehensive understanding of how organic aerosols impact pulmonary membranes. Insights gained from this study may guide the development of effective treatment strategies for health issues associated with aerosol exposure.

本研究研究了有机气溶胶，重点是黄腐酸（FA），与以三硅酸（TSA）为代表的无机气溶胶相比，对基于dppc的肺表面活性物质膜模型的影响。虽然ADME（吸收、分布、代谢和排泄）预测表明，由于生物利用度低，高水溶性有机气溶胶的健康风险最小，但实验数据经常挑战这些假设。利用分子动力学（MD）模拟，我们分析了FA和TSA与肺表面活性物质膜（DPPC双分子层）的相互作用。我们的研究结果表明，与TSA相比，FA对DPPC双分子层的损害明显更大，这与关于有机气溶胶相对安全性的普遍看法相矛盾。这项研究强调了生物相互作用的复杂性，并强调了对有机气溶胶如何影响肺膜的更全面理解的迫切需要。从这项研究中获得的见解可能指导与气溶胶暴露相关的健康问题的有效治疗策略的发展。

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引用次数: 0

First-principles study of Mo2CO2-supported single-atom catalysts for electrochemical H2O2 production via the 2e−ORR pathway mo2co2负载的单原子催化剂通过2e - ORR途径电化学生成H2O2的第一性原理研究

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry

Pub Date : 2026-01-01 Epub Date: 2025-11-01 DOI: 10.1016/j.comptc.2025.115581

Junkai Wang, Jingyi Xing

Hydrogen peroxide (H₂O₂) is a versatile chemical widely used in electronics, medical disinfection, and wastewater treatment. In this work, density functional theory (DFT) calculations were employed to systematically explore the catalytic potential of single transition-metal atoms supported on Mo₂CO₂ MXene (TM-Mo₂CO₂) for electrochemical H₂O₂ production via the two-electron oxygen reduction reaction (2e⁻ ORR) pathway. The results indicate that several transition metals (Ag, Au, Cd, Cu, Fe, Pd, Ti, and Zn) exhibit excellent structural and electrochemical stability on the Mo₂CO₂ surface. Among these, Ag-Mo₂CO₂, Cu-Mo₂CO₂, and Pd-Mo₂CO₂ preferentially catalyze the 2e⁻ ORR pathway, with Ag-Mo₂CO₂ showing the most favorable performance—achieving a remarkably low overpotential (η) (0.08 V at both pH = 0 and 13) and a minimal energy barrier (0.17 eV)—significantly outperforming pristine Mo₂CO₂ in both activity and selectivity toward H₂O₂ formation. These findings demonstrate the feasibility of MXene-based single-atom catalysts (SACs) for efficient electrochemical H₂O₂ production and provide theoretical insights to guide the rational design of efficient MXene-supported 2e⁻ ORR catalysts

过氧化氢（H2O2）是一种多用途化学品，广泛应用于电子、医疗消毒和废水处理等领域。本文采用密度泛函理论（DFT）计算系统地探讨了Mo2CO2 MXene负载的单一过渡金属原子（TM-Mo2CO2）通过双电子氧还原反应（2e - ORR）途径产生H2O2的催化潜力。结果表明，几种过渡金属（Ag、Au、Cd、Cu、Fe、Pd、Ti和Zn）在Mo2CO2表面表现出优异的结构稳定性和电化学稳定性。其中，Ag-Mo2CO2、Cu-Mo2CO2和Pd-Mo2CO2优先催化2e - ORR途径，其中Ag-Mo2CO2表现出最有利的性能，实现了非常低的过电位（η）（在pH = 0和13时均为0.08 V）和最小的能垒（0.17 eV），在活性和选择性上都明显优于原始Mo2CO2。这些发现证明了mxene单原子催化剂（SACs）高效电化学生成H2O2的可行性，并为合理设计mxene负载的2e - ORR催化剂提供了理论指导

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引用次数: 0