Chemical Physics最新文献

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First-Principles study of Ti-Based X2TiH5 (X = Mg, Ca, Sr) hydrides for Advanced hydrogen storage applications 用于先进储氢应用的钛基 X2TiH5（X = Mg、Ca、Sr）氢化物的第一性原理研究

IF 2 3区化学 Q4 CHEMISTRY, PHYSICAL

Chemical Physics

Pub Date : 2024-11-12 DOI: 10.1016/j.chemphys.2024.112499

Bilal Ahmed , Muhammad Bilal Tahir , Muhammad Sagir , Amna Parveen , Zeesham Abbas , Abdelmohsen A. Nassani

The potential solution to the urgent issue of hydrogen storage in mobile applications is in the potential contribution of solid materials. Moreover, extensive study has been carried out on perovskite hydride materials to improve their efficiency in the field of hydrogen storage. The present work focuses on the computational investigation of X₂TiH₅ (X = Mg, Ca, and Sr) perovskite-type hydrides, taking into account diverse physical properties and their potential uses in hydrogen storage. The thermodynamic stability of X₂TiH₅ (X = Mg, Ca, and Sr) was assessed by analyzing their negative formation equilibrium. The compounds exhibiting tetragonal structures with Sr₂TiH₅ have the highest computed lattice constants, namely a = b = 5.69 Å and c = 7.91 Å. The electrical properties unequivocally indicate that the molecules being investigated have a metallic nature. Furthermore, the metallic hydrides provide promising possibilities as potential contenders for hydrogen storage applications. Furthermore, the optical properties of all the compounds were quantified. Finally, the calculated hydrogen storage capacities are 4.97 wt% for Mg₂TiH₅, 3.78 wt% for Ca₂TiH₅ and 2.21 wt% for Sr₂TiH₅. This study demonstrated X₂TiH₅ (X = Mg, Ca and Sr) have the potential for hydrogen storage, although Mg₂TiH₅ and Ca₂TiH₅ are the only compounds that meets the US-DOE criterion for 2020.

解决移动应用中氢气存储这一紧迫问题的潜在解决方案在于固体材料的潜在贡献。此外，人们还对过氧化物氢化物材料进行了广泛研究，以提高其在储氢领域的效率。本研究的重点是对 X2TiH5（X = Mg、Ca 和 Sr）包晶型氢化物进行计算研究，同时考虑到其不同的物理性质及其在储氢中的潜在用途。通过分析 X2TiH5（X = Mg、Ca 和 Sr）的负形成平衡，评估了它们的热力学稳定性。Sr2TiH5 呈四方结构的化合物具有最高的计算晶格常数，即 a = b = 5.69 Å 和 c = 7.91 Å。此外，金属氢化物有望成为储氢应用的潜在竞争者。此外，还对所有化合物的光学特性进行了量化。最后，计算得出 Mg2TiH5 的储氢能力为 4.97 wt%，Ca2TiH5 为 3.78 wt%，Sr2TiH5 为 2.21 wt%。这项研究表明 X2TiH5（X = Mg、Ca 和 Sr）具有储氢潜力，尽管 Mg2TiH5 和 Ca2TiH5 是唯一符合美国能源部 2020 年标准的化合物。

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引用次数: 0

Trimers formed by methyl formate with hydrogen fluoride: Structures, energetics, and infrared absorption spectra 甲酸甲酯与氟化氢形成的三聚体：结构、能量和红外吸收光谱

IF 2 3区化学 Q4 CHEMISTRY, PHYSICAL

Chemical Physics

Pub Date : 2024-11-12 DOI: 10.1016/j.chemphys.2024.112525

V.P. Bulychev, M.V. Buturlimova

Equilibrium nuclear configurations of three stable HCOOCH₃∙∙∙(HF)₂ trimers are calculated in the MP2/aug-cc-pVTZ approximation with the basis set superposition error taken into account. Anharmonic values of frequencies and intensities for infrared absorption bands are computed with the help of a second-order perturbation theory. The changes in the structural and spectral parameters upon formation of trimers are examined by comparing the results obtained for the trimers with analogous parameters of dimers and isolated molecules calculated earlier in the same approximation. Cooperativity of H-bonding effects in trimers and the correlations between the intramolecular and intermolecular charge transfer, the structural and spectral changes upon formation of trimers are analyzed. The frequency and intensity values are predicted for sufficiently strong absorption bands, which can be used to detect these trimers by spectroscopic methods.

在 MP2/aug-cc-pVTZ 近似中计算了三种稳定的 HCOOCH3∙∙∙(HF)2 三聚体的平衡核构型，并考虑了基集叠加误差。在二阶扰动理论的帮助下，计算了红外吸收带的频率和强度的非谐波值。通过将三聚体的计算结果与之前用相同近似方法计算的二聚体和孤立分子的类似参数进行比较，研究了三聚体形成时结构和光谱参数的变化。分析了三聚体中 H 键效应的协同性以及分子内和分子间电荷转移、三聚体形成时的结构和光谱变化之间的相关性。预测了足够强的吸收带的频率和强度值，可用于通过光谱方法检测这些三聚体。

引用次数: 0

Two-dimensional Zr2C monolayer as anode material for Li, Na and K ion batteries 二维 Zr2C 单层作为锂、Na 和 K 离子电池的阳极材料

IF 2 3区化学 Q4 CHEMISTRY, PHYSICAL

Chemical Physics

Pub Date : 2024-11-12 DOI: 10.1016/j.chemphys.2024.112521

Yusheng Wang , Sen Wang , Yongqi Zhang , Nahong Song , Shijun Luo , Bin Xu , Fei Wang

In this paper, the electronic properties and storage capacity of Zr₂C after adsorption of Li, Na, and K metal ions are systematically investigated with density-functional theory (DFT) based on first-principles calculations. For Li, Na, and K ion adsorption, the negative adsorption energy indicates a strong interaction between the metal ions and the two-dimensional (2D) Zr₂C monolayer, which prevents the formation of dendrites, and the adsorbed system has good metallic properties with low diffusion barriers, suitable open-circuit voltages, and high theoretical storage capacities. Our study shows that Zr₂C monolayer is a promising anode material for metal-ion batteries.

本文在第一原理计算的基础上，利用密度泛函理论（DFT）系统地研究了Zr2C吸附Li、Na和K金属离子后的电子特性和存储容量。对于锂、镍和钾离子的吸附，负吸附能表明金属离子与二维（2D）Zr2C 单层之间存在很强的相互作用，从而防止了树枝状化合物的形成，而且吸附体系具有良好的金属特性，扩散势垒低，开路电压合适，理论存储容量高。我们的研究表明，Zr2C 单层是一种很有前途的金属离子电池阳极材料。

引用次数: 0

Unified structure–property appraisal of NIR-emitting Yb3+-activated phosphate glasses 近红外发光 Yb3+ 激活磷酸盐玻璃的结构-性能统一评估

IF 2 3区化学 Q4 CHEMISTRY, PHYSICAL

Chemical Physics

Pub Date : 2024-11-12 DOI: 10.1016/j.chemphys.2024.112530

Richard Amesimenu, José A. Jiménez

Near-infrared (NIR)-emitting Yb³⁺-containing glasses with 50P₂O₅-(50 – x)BaO-xYb₂O₃ (x = 0, 0.5, 1.0, 2.0, 3.0, 4.0 mol %) nominal compositions were made by melting and studied comprehensively through refractive index, density, X-ray diffraction, X-ray photoelectron spectroscopy, Raman spectroscopy, dilatometry, differential scanning calorimetry, UV–Vis-NIR optical absorption, and photoluminescence spectroscopy measurements. The results obtained from the various techniques were analyzed quantitatively in detail and discussed in the context of the variation in Yb₂O₃ contents and the impact of high-field strength Yb³⁺ ions affecting the different properties. Ultimately, concentration correlations with data obtained from densitometry, Raman scattering, dilatometry, calorimetry, and photoluminescence measurements pointed to the occurrence of a critical Yb₂O₃ concentration at about 1.9 (± 0.3) mol% distinguishing low- and high-concentration effects of Yb³⁺ ions.

通过熔融法制备了标称成分为 50P2O5-(50 - x)BaO-xYb2O3 (x = 0, 0.5, 1.0, 2.0, 3.0, 4.0 mol %) 的含 Yb3+ 的近红外（NIR）发光玻璃。0 mol %）标称成分，并通过折射率、密度、X 射线衍射、X 射线光电子能谱、拉曼光谱、稀释测量、差示扫描量热法、紫外-可见-近红外光学吸收和光致发光光谱测量进行了综合研究。对各种技术得出的结果进行了详细的定量分析，并结合 Yb2O3 含量的变化和高场强 Yb3+ 离子对不同性质的影响进行了讨论。最终，浓度与密度计、拉曼散射、膨胀计、量热计和光致发光测量所获数据的相关性表明，Yb2O3 的临界浓度约为 1.9 (± 0.3) 摩尔%，从而区分了 Yb3+ 离子的低浓度和高浓度效应。

引用次数: 0

Broadband red emission in disordered Sr2LaGaO5:Eu2+ phosphors 无序 Sr2LaGaO5:Eu2+ 荧光粉中的宽带红色发射

IF 2 3区化学 Q4 CHEMISTRY, PHYSICAL

Chemical Physics

Pub Date : 2024-11-12 DOI: 10.1016/j.chemphys.2024.112514

Xuan Gu, Zheng He, Xao-Yu Sun

Eu²⁺-doped Sr₂LaGaO₅ phosphors were prepared using a high-temperature solid-state route in a furnace at 1450 °C. Their phase, microstructure, and luminescent performance were thoroughly investigated. The XRD measurements indicate that the prepared phosphors exhibit a tetragonal phase. Upon excitation at 450 nm, the Sr₂LaGaO₅:Eu²⁺ phosphors demonstrate a broad red emission ranging from 475 to 850 nm, with a peak at 620 nm. At a doping concentration of 6 %mol Eu²⁺, the phosphors exhibit the highest emission intensity, characterized by CIE coordinates of (0.536, 0.453) and a color purity of 65.53 %. The temperature-dependent emission analysis reveals that the phosphors possess excellent thermal stability. The emission intensity of the Sr₂LaGaO₅:0.06Eu²⁺ phosphor at 420 K is about 53.9 % of the initial intensity measured at 300 K, with a thermal activation energy of 0.393 eV. The pc-WLED device was constructed via the combination of an LED chip, yellow Y₃Al₅O₁₂:Ce³⁺ and the prepared Sr₂LaGaO₅:Eu²⁺ phosphors, resulting in the emission of warm white light with a CCT value of 4985 K.

在 1450 ℃ 的熔炉中采用高温固态路线制备了掺杂 Eu2+ 的 Sr2LaGaO5 荧光粉。对它们的相位、微观结构和发光性能进行了深入研究。XRD 测量结果表明，所制备的荧光粉呈现四方相。在 450 纳米波长的激发下，Sr2LaGaO5:Eu2+ 磷光体发出 475 至 850 纳米波长的宽红光，峰值在 620 纳米波长处。当 Eu2+ 的掺杂浓度为 6 %mol 时，荧光粉的发射强度最高，CIE 坐标为（0.536, 0.453），颜色纯度为 65.53%。随温度变化的发射分析表明，这些荧光粉具有出色的热稳定性。Sr2LaGaO5:0.06Eu2+ 荧光粉在 420 K 时的发射强度约为 300 K 时所测初始强度的 53.9%，热活化能为 0.393 eV。通过将 LED 芯片、黄色 Y3Al5O12:Ce3+ 和制备的 Sr2LaGaO5:Eu2+ 荧光粉组合在一起，构建了 pc-WLED 器件，从而发射出 CCT 值为 4985 K 的暖白光。

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引用次数: 0

Theoretical insights into the essential role of weak interactions in the electrocatalytic reduction of nitrobenzene: Ag-anchored graphene electrode 关于弱相互作用在硝基苯电催化还原中的重要作用的理论见解：琼脂锚定石墨烯电极

IF 2 3区化学 Q4 CHEMISTRY, PHYSICAL

Chemical Physics

Pub Date : 2024-11-12 DOI: 10.1016/j.chemphys.2024.112513

Jiake Fan, Lei Yang, Lixin Ye, Weihua Zhu

We used identical transition metal dimer with six coordinated nitrogen atoms to dope a monolayer graphene to construct homonuclear double-atom catalysts (DACs) and probed their catalytic efficiency for nitrobenzene reduction reaction (Ph-NO₂RR) using density functional theory. The findings predict that Ag₂N₆@G possesses significant activity and selectivity, whose potential determining step (PDS) and competitive hydrogen evolution reaction (HER) process have the Gibbs free energy changes of 0.31 and −1.49 eV, respectively. An analysis of IRI (interaction region indicator) and IGMH (independent gradient model (IGM) based on Hirshfeld partition of molecular density) indicates a pronounced van der Waals interactions between Ph-NO₂ and Ag₂N₆@G due to the benzene ring. When silver atom is introduced, the Gibbs free energy change of its PDS is reduced by 0.09 eV compared to the pure graphene as a catalyst. Through IRI, IGMH, and charge transfer analysis, it is confirmed that the van der Waals interactions between the catalyst and nitrobenzene crucially influences the activation of Ph-NO₂.

我们利用具有六个配位氮原子的相同过渡金属二聚体掺杂单层石墨烯构建了同核双原子催化剂（DACs），并利用密度泛函理论探测了它们对硝基苯还原反应（Ph-NO2RR）的催化效率。研究结果表明，Ag2N6@G 具有显著的活性和选择性，其潜在决定步骤（PDS）和竞争性氢进化反应（HER）过程的吉布斯自由能变化分别为 0.31 和 -1.49eV。对 IRI（相互作用区域指示器）和 IGMH（基于分子密度 Hirshfeld 分配的独立梯度模型）的分析表明，由于苯环的存在，Ph-NO2 和 Ag2N6@G 之间存在明显的范德华相互作用。引入银原子后，其 PDS 的吉布斯自由能变化比作为催化剂的纯石墨烯降低了 0.09 eV。通过 IRI、IGMH 和电荷转移分析，可以证实催化剂与硝基苯之间的范德华相互作用对 Ph-NO2 的活化有至关重要的影响。

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引用次数: 0

Quantum yield, energy transfer, and x-ray induced study of Sm3+ ions doped oxide glasses for intense orange-red photo-emitting optoelectronic device applications 掺杂 Sm3+ 离子的氧化物玻璃的量子产率、能量转移和 X 射线诱导研究，用于强橙红色发光光电器件应用

IF 2 3区化学 Q4 CHEMISTRY, PHYSICAL

Chemical Physics

Pub Date : 2024-11-12 DOI: 10.1016/j.chemphys.2024.112528

R. Rajaramakrishna , Nikonorov Nikolay , N. Wantana , H.J. Kim , S. Kothan , N. Intachai , W. Busayaporn , J. Kaewkhao , E.V. Parfenova , A.S. Aleksandrovsky

The work elucidates detailed analysis of X-ray near edge structure of Gd³⁺ ions using Synchrotron studies and deciphers the energy transfer mechanism involved in the stoichiometric ratio of (79-x)B₂O₃ + 10ZnO + 10BaO + xGd₂O₃ + 1Sm₂O₃ (BZBGS; x = 0, 5, 10, 15, 20 mol.%) glasses. A detailed analysis of the glasses’ optical, structural, and luminescence properties were instigated to understand light emitting and scintillating behaviour. The oxidation state of Gd atom inside the glass found to be + 3. Stimulated emission cross section, radiative transition probability and branching of the metastable state of rare-earth ions were evaluated using Judd-Ofelt model and compared with other reported literature. Photo-Emission spectra were monitored at the UV-C band and X-rays. Luminescence was analysed with various excitation wavelengths and sources. Photoluminescence quantum yield show more than 22 % efficiency and show more than 15 % compared with other reported glasses. Luminescence intensity ratio was analysed and found that the Sm³⁺-ions do not occupy the inversion-symmetry which enhances the luminescence intensity in the present glass system. The CIE and CCT values were evaluated and discussed.

该研究利用同步加速器研究对 Gd3+ 离子的 X 射线近缘结构进行了详细分析，并解密了 (79-x)B2O3 + 10ZnO + 10BaO + xGd2O3 + 1Sm2O3 (BZBGS; x = 0, 5, 10, 15, 20 mol.%) 玻璃的化学计量比所涉及的能量传递机制。为了了解玻璃的发光和闪烁特性，我们对玻璃的光学、结构和发光特性进行了详细分析。发现玻璃内部钆原子的氧化态为 + 3。利用 Judd-Ofelt 模型评估了稀土离子的受激发射截面、辐射转变概率和瞬态分支，并与其他文献报告进行了比较。在 UV-C 波段和 X 射线下对光发射光谱进行了监测。使用不同的激发波长和激发源对发光进行了分析。与其他报道的玻璃相比，光量子产率超过 22%，效率超过 15%。对发光强度比进行分析后发现，Sm3+ 离子不占据反转对称性，这增强了本玻璃体系的发光强度。对 CIE 值和 CCT 值进行了评估和讨论。

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引用次数: 0

Tuning the photoelectric properties of ZrS2/ZrSe2 heterojunction via shear strain and electric field 通过剪切应变和电场调节 ZrS2/ZrSe2 异质结的光电特性

IF 2 3区化学 Q4 CHEMISTRY, PHYSICAL

Chemical Physics

Pub Date : 2024-11-12 DOI: 10.1016/j.chemphys.2024.112518

Yanshen Zhao, Lu Yang, Xingbin Wei, Huaidong Liu, Shihang Sun

This paper uses the first principle calculation method based on density functional theory to systematically analyze the effects of different stacking modes, shear strain, and electric fields on the photoelectric properties of ZrS₂/ZrSe₂ heterojunction. Firstly, we analyze five different stacking modes and select the mode with the lowest formation energy. At the same time, ZrS₂/ZrSe₂ is a heterostructure with a direct band gap by shear strain and applied electric field calculation and analysis. The stability of the structure is proved by calculating the phonon spectrum. The shear strain and the applied electric field can effectively regulate the band gap of ZrS₂/ZrSe₂ heterostructures. The heterostructures have metallic properties when the electric field is 0.8 V/Å. The shear strain and the applied electric field can significantly change the dielectric constant of the ZrS₂/ZrSe₂ heterostructure and the charge retention ability of the heterostructure. The optical absorption and reflection ability of ZrS₂/ZrSe₂ heterostructure is enhanced under the action of the electric field. However, the absorption and reflection ability is significantly reduced when the electric field size is 0.8 and −0.05 V/Å. It shows that the applied electric field has a practical regulation effect on optical absorption and reflection. These findings broaden the potential applications of ZrS₂/ZrSe₂ heterostructures in optoelectronics.

本文采用基于密度泛函理论的第一性原理计算方法，系统分析了不同堆积模式、剪切应变和电场对 ZrS2/ZrSe2 异质结光电特性的影响。首先，我们分析了五种不同的堆叠模式，并选择了形成能最低的模式。同时，通过剪切应变和外加电场的计算和分析，ZrS2/ZrSe2 是一种具有直接带隙的异质结构。通过计算声子谱，证明了该结构的稳定性。剪切应变和外加电场可以有效地调节 ZrS2/ZrSe2 异质结构的带隙。当电场为 0.8 V/Å 时，异质结构具有金属特性。剪切应变和外加电场能显著改变 ZrS2/ZrSe2 异质结构的介电常数和异质结构的电荷保持能力。在电场作用下，ZrS2/ZrSe2 异质结构的光吸收和反射能力增强。然而，当电场大小为 0.8 和 -0.05 V/Å 时，吸收和反射能力明显降低。这表明外加电场对光学吸收和反射具有实际的调节作用。这些发现拓宽了 ZrS2/ZrSe2 异质结构在光电子学中的潜在应用。

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引用次数: 0

Cubic-like A4B4 (A = Be, Mg, Ca; B = O) clusters for novel potential applications under density functional study 密度泛函研究中的立方体 A4B4（A = Be、Mg、Ca；B = O）团簇新应用潜力

IF 2 3区化学 Q4 CHEMISTRY, PHYSICAL

Chemical Physics

Pub Date : 2024-11-10 DOI: 10.1016/j.chemphys.2024.112512

Sarthak Trivedi , Abhishek Kumar , Janvi Gajjar, Debesh R. Roy

A density functional investigation of A₄B₄ (A = Be, Mg, Ca; B = O) metal-oxide clusters series is carried out in search for the stable and potential candidates. The minimum energy isomers for each of the A₄B₄ systems are identified, and frontier molecular orbitals (FMOs) have been generated and analyzed for the same. It is noteworthy that two nearly cubic-like stable motifs have been identified along with favorable electronic and optical properties that may be utilized for developing novel, useful nanomaterials. All the A₄O₄ systems revealed to be of cubic-like lowest energy structures, very interestingly, cubic Mg₄O₄ (λ = 418 Å) and cubic Ca₄O₄ (λ = 552 Å) are obtained as visible active clusters, which certainly confirms their promises in developing novel cluster-assembled nanomaterials with different dimensions with applications in optical and semiconductor arenas. Simulated infrared spectra of these identified novel cubic-like cluster-building units might help experimentalists with the possible synthesis and applications.

对 A4B4（A = Be、Mg、Ca；B = O）金属氧化物簇群系列进行了密度泛函研究，以寻找稳定和潜在的候选簇群。确定了每个 A4B4 系统的最小能量异构体，并生成和分析了它们的前沿分子轨道（FMO）。值得注意的是，研究发现了两个近似立方体的稳定基团，它们具有良好的电子和光学特性，可用于开发新的、有用的纳米材料。所有 A4O4 系统都显示出类似立方的最低能量结构，非常有趣的是，立方 Mg4O4（λ = 418 Å）和立方 Ca4O4（λ = 552 Å）获得了可见活性簇，这无疑证实了它们在开发具有不同尺寸、可应用于光学和半导体领域的新型簇组装纳米材料方面的前景。对这些已确定的新型立方类簇构建单元的红外光谱进行模拟，可能有助于实验人员进行可能的合成和应用。

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引用次数: 0

Adsorption of ɳ2 (O, C)-tilted formaldehyde geometry on transition metal substituted p(2 × 1) SnO2 (1 1 0) surface: A first-principles analysis 过渡金属取代的 p(2 × 1) SnO2 (1 1 0) 表面对ɳ2 (O, C) -倾斜甲醛几何形状的吸附：第一原理分析

IF 2 3区化学 Q4 CHEMISTRY, PHYSICAL

Chemical Physics

Pub Date : 2024-11-09 DOI: 10.1016/j.chemphys.2024.112511

Shaheen Gulshanah, Ayon Bhattacharjee

Density Functional Theory was used to study the adsorption mechanisms of bidentate η²(O, C)-tilted formaldehyde on SnO₂ (1 1 0) surfaces modeled with a p(2 × 1) periodicity and substituted with transition metals (Au, Cu, Ni, Pd). Formation energies identified suitable substitution sites between Sn_5c and Sn_6c for each of the selected dopant atoms. Except for Pd, the other dopants were found to be more stably substituted at the five-fold coordinated Sn site. Adsorption energy analysis showed that Ni and Pd substitutions enhanced adsorption compared to the pristine SnO₂ (1 1 0) surface by 0.038 eV and 0.077 eV, respectively. Pd substitution in the first two surface layers had the highest negative adsorption energy, showcasing a maximum increment by 0.101 eV, but its co-substitution with Ni did not yield improved adsorption. Bader charge analysis confirmed a two-fold charge transfer from the surface Sn_5c site to O_HCHO atom and from C_HCHO atom to the surface O_2c site, which is attributed to the diagonal-span bridged configuration of the η²(O, C) bidenate formaldehyde. The charge transfer from the surface to the gas molecule was found to be the highest for the Pd co-substituted SnO₂ surface (|1.332|e). The charge transfer is visually supported by charge density plots. Pd substitution was seen to introduce additional states at the Fermi energy. On the other hand, the introduction of the gas molecule predominantly injected additional states for the Ni-substituted surface, thereby improving the adsorption mechanism. Recovery times were calculated using the transition state equation, with values ranging from 7 to 11 s for the effectively substituted surfaces.

密度泛函理论用于研究双齿η2(O, C)-倾斜甲醛在二氧化锡（1 1 0）表面的吸附机制，该表面以 p(2 × 1) 周期性建模，并用过渡金属（金、铜、镍、钯）进行了置换。形成能在 Sn5c 和 Sn6c 之间为每个选定的掺杂原子确定了合适的取代位点。除钯外，其他掺杂剂在五倍配位锡位点的取代更为稳定。吸附能分析表明，与原始二氧化锡（1 1 0）表面相比，镍和钯的取代分别提高了吸附能 0.038 eV 和 0.077 eV。前两层表面的钯取代具有最高的负吸附能，最大增加了 0.101 eV，但与镍共取代并没有改善吸附效果。Bader 电荷分析证实了从表面 Sn5c 位点到 OHCHO 原子以及从 CHCHO 原子到表面 O2c 位点的双重电荷转移，这归因于 η2(O, C) 双烯酸甲醛的斜跨桥构型。从表面到气体分子的电荷转移在 Pd 共取代的 SnO2 表面上是最高的（|1.332|e）。电荷密度图直观地证明了电荷转移。可以看出，钯的取代在费米能处引入了额外的状态。另一方面，气体分子的引入主要为镍取代的表面注入了附加态，从而改善了吸附机制。利用过渡态方程计算出了恢复时间，有效取代表面的恢复时间从 7 秒到 11 秒不等。

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