Electrostatic Energy Research Articles

Effect of external electric field on copper/silica contact electrification and adhesion: insight from first-principles and molecular mechanics investigations

The electrostatic force induced by charge transfer during contact electrification is one of the main components of adhesion force at the solid interface. Some studies found that the magnitude of charge transfer and the consequently electrostatic force can be tuned by the external electric field. However, the detailed mechanism is still lacking in understanding. In this study, the effect of external electric field on copper/silica contact electrification and adhesion is studied via first-principles and molecular mechanics calculations and the mechanism is revealed by electrostatic potential and adhesion energy analysis. It is proved that the external electric field can affect the contact potential difference, which is the driving force of contact electrification, thus influencing the magnitude of charge transfer and electrostatic force. When the electric field direction is the same as the electron transfer direction, the contact electrification can be suppressed, leading to the decrease in the ratio of electrostatic force to van der Waals force. In particularly, the contact electrification and electrostatic force can be completely eliminated when applying a specific electric field intensity. This can provide an inspiration for quantitatively studying the source of adhesion force at solid interface.

Behavior analysis of comb-drive actuators operating in near-zero-overlap configuration

Comb structures are widely used in micro-electromechanical systems as basic components of electrostatic actuators, capacitive sensors, resonators and energy harvesters. Typically, they are operated with a large overlap of the comb fingers, in the linear region. Here we study the behavior of comb-drive actuators during the displacement along the axis of the fingers in the unconventional regime where the fingers are slightly overlapping (around the width d of the fingers), which has recently gained attention in the MEMS community. In the intermediate region where the overlap approaches zero, fringing electric fields induce a non-linear variation of the capacitance, yielding a significant electrostatic force between the combs even without finger overlap with a maximum gradient occurring in this region. The comb capacitance variation with overlap was calculated using analytical and FEM modeling and confirmed with experimental results. We explored the implications of this condition in both static and dynamic modes, highlighting the effect of spring softening arising from the second derivative of the capacitance. These findings introduce new operational possibilities for actuators and sensors and substantial tunability in frequency for resonators.

Fundamental difference between the mechanisms of electrostatic field screening in dense and thoroughly collisionless plasmas

When an external electric field appears in a homogeneous plasma, ions move into regions where their electrostatic energy is lower. Simultaneously, forces arise that counteract this effect, causing the plasma to reach equilibrium when the field disappears completely. In collisional plasma, the resulting charge inhomogeneities decrease both Coulomb energy and entropy. Randomly induced diffusion flows tend to hinder their growth, minimizing free energy at any point. Accordingly, in the Debye–Hückel theory, the external field strength decreases exponentially with distance within the plasma. In a collisionless plasma, an antiscreening mechanism operates differently. Each ion moves in a self-consistent field along distinct trajectories, following classical dynamics laws. An external field bends these trajectories, bringing ions into regions where their Coulomb energy is lower. The antiscreening mechanism occurs when ions accelerate into potential wells, increasing the distances between them along their trajectories and decreasing their number densities along these paths. The law of energy conservation for any single ion governs this principally nonlocal process, and the dependence of field strength on distance is not necessarily exponential. This paper demonstrates that the Debye–Hückel theory should not be used to describe the charge density distribution within an unrestricted stream of collisionless plasma, such as the solar wind. It also analyzes non-exponential solutions of the Poisson equation for plasma sheaths above flat surfaces, from which such a flow takes off and on which it falls, obtained in quadratures.

Influences of densities and thermal temperatures of electron and beam fluids on the characteristics of the electron acoustic electrostatic fields and fluid energies

A model of nonlinear electron acoustic electrostatic plasma waves having electron beams has been investigated. The structure of Korteweg–de Vries soliton energy and the corresponding electrostatic field have been discussed. The parametric regimes for wave existence of compressive and rarefactive structures have been examined via auroral zone data. The effects of densities and thermal temperature of electrons and beams on the nature of the electrostatic field and fluid energies have been taken into account.

An Unfitted Finite Element Poisson-Boltzmann Solver with Automatic Resolving of Curved Molecular Surface.

So far, the existing Poisson-Boltzmann (PB) solvers that accurately take into account the interface jump conditions need a pregenerated body-fitted mesh (molecular surface mesh). However, qualified biomolecular surface meshing and its implementation into numerical methods remains a challenging and laborious issue, which practically hinders the progress of further developments and applications of a bunch of numerical methods in this field. In addition, even with a molecular surface mesh, it is only a low-order approximation of the original curved surface. In this article, an interface-penalty finite element method (IPFEM), which is a typical unfitted finite element method, is proposed to solve the Poisson-Boltzmann equation (PBE) without requiring the user to generate a molecular surface mesh. The Gaussian molecular surface is used to represent the molecular surface and can be automatically resolved with a high-order approximation within our method. Theoretical convergence rates of the IPFEM for the linear PB equation have been provided and are well validated on a benchmark problem with an analytical solution (we also noticed from numerical examples that the IPFEM has similar convergence rates for the nonlinear PBE). Numerical results on a set of different-sized biomolecules demonstrate that the IPFEM is numerically stable and accurate in the calculation of biomolecular electrostatic solvation energy.

Study of atoms and multiply charged ions features in the nanosecond laser produced Mo plasma in vacuum using optical emission spectroscopy and time-of-flight electrostatic energy analyzer

The species including atoms and multiply charged ions in the laser produced molybdenum (Mo) plasma are investigated in this work using optical emission spectroscopy and time-of-flight electrostatic energy analyzer (TOF-EEA). Nanosecond laser (5 ns, 1064 nm,) pulses were focused on the Mo target surface with a spot size of 0.4 mm2, energy of ∼150 mJ/pulse (corresponding to a power density of ∼7.5 GW cm−2) to generate the Mo plasma in vacuum environment. Time-resolved spectral analysis was carried out to investigate the temporal evolution of continuous background, atomic, and monovalent ionic spectral signals. The Saha–Boltzmann method is applied for spectral fitting, providing insight into the temporal evolution of electron temperature (T e) and electron density (n e). Over the time from 40 ns to 500 ns, the T e decreases from 3.6 eV to 0.52 eV, and the n e decreases from 2.5 × 1020 cm−3–1.0 × 1015 cm−3. Linear fitting extrapolation predicts the T e and n e could be even up to 6.3 eV and 2.5 × 1022 cm−3, respectively, at the early stage of 10 ns. This indicates the generation of multiply charged ions during the laser ablation process. The multiply charged ions up to 6 charge states were observed by the TOF-EEA and the energy distributions for the different charged ions were also obtained. It was found the ion kinetic energy is positively related to the number of charge state indicates the existence of acceleration electric field. The equivalent accelerating potential is determined as approximately 570 V at the current laser power density. This research provides a significant reference for the establishment of models for laser ablation plasmas and a profound understanding of the underlying physical processes.

Patterning of 2D second harmonic generation active arrays in ferroelectric nematic fluids

Ferroelectric nematic liquid crystals exhibit unique non-linear optical properties, with the potential to become transformative materials for photonic applications. A promising direction relies on the fabrication of tailored polar orientational patterns via photoalignment, thus shaping the non-linear optical susceptibility through thin slabs of the ferroelectric fluid. Here, we explore the fabrication of 2D periodic SHG active arrays in ferroelectric nematic fluids, for different materials, cell thicknesses and motifs. Based on polarizing optical microscopy observations in combination with optical simulations, second harmonic generation microscopy and interferometry, the 3D structure of the motifs is revealed. Two different 2D periodic patterns are explored, showing that the balance between flexoelectric and electrostatic energy can lead to different domain structures, an effect which is rooted in the difference between the flexoelectric properties of the materials. It is shown that by combining the surface-inscribed alignment with different spontaneous degrees of twist, 2D SHG active arrays can be obtained in the micrometre scale, in which adjacent areas exhibit maximum SHG signals at opposite angles.

Bioinformatics design of a peptide vaccine containing sarcoma antigen NY-SAR-35 epitopes against breast cancer and evaluation of its immunological function in BALB/c mouse model.

The development of a cancer vaccine has become an essential focus in the field of medical biotechnology and immunology. In our study, the NY-SAR-35 cancer/testis antigen was targeted to design a novel peptide vaccine using bioinformatics tools, and BALB/c mice were used to evaluate the vaccine's immunological function. This evaluation involved assessing peptide-specific IgG levels in the serum via ELISA and measuring the levels of IFN-γ, IL-4, and granzyme B in the supernatant of cultured splenocytes. The final vaccine construct consisted of two T lymphocyte epitopes linked by the AAY linker. This construct displayed high antigenicity, non-allergenicity, non-toxicity, stability, and ability to induce IFN-γ and IL-4. It showed stable dynamics with both human MHC-I and II molecules, as well as mouse MHC-II molecules, and revealed strong Van der Waals and electrostatic energies. Emulsifying our peptide vaccine in incomplete Freund's adjuvant resulted in a remarkable increase in the levels of IgG. The splenocytes of mice that received the combination of peptide and adjuvant displayed a noteworthy increase in IFN-γ, IL-4, and granzyme B secretion. Additionally, their lymphocytes exhibited higher proliferation rates compared to the control group. Our data demonstrated that our vaccine could stimulate a robust immune response, making it a promising candidate for cancer prevention. However, clinical trials are necessary to assess its efficacy in humans.

Enhancing Zn (II) recovery efficiency: Bi-divalent nickel–cobalt ferrite spinel NiXCo1-xFe2O4 as a Game-changing Adsorbent—an experimental and computational study

This study presents a comprehensive investigation into NiXCo1-xFe2O4 (x = 0.5) spinel nanoparticles synthesized through a one-pot hydrothermal method using Co(NO3)2.6H2O and Ni(NO3)2.6H2O salts. XRD, FTIR, FESEM, and VSM analyses confirmed a cubic structure of NiXCo1-xFe2O4 (x = 0.5) nanoparticles without impurities. These nanoparticles exhibit efficient Zn (II) adsorption characteristics, following Langmuir isotherm and pseudo-second-order kinetics. The maximum adsorption capacity was measured to be 666.67 mg g−1 at pH = 7, with mechanisms involving both electrostatic attraction and cation exchange. Desorption studies indicate more than 75% Zn (II) recovery in an acidic environment (pH = 2) after three cycles. Computational analysis was used to validate the experimental results through Molecular Dynamics simulations, initially focusing on NiXCo1-xFe2O4 (x = 0.5). Further exploration involved variations in x at 0.25 and 0.75 to identify the optimal Ni and Co ratio in this bivalent cation spinel ferrite. Computational analyses reveal the superior performance of NiXCo1-xFe2O4 (x = 0.75) in Zn (II) removal, supported by radial distribution analysis, VdW energy, Coulombic energy, mean square displacement (MSD), root mean square displacement (RMSD), and interaction energy. This comprehensive study provides valuable insights into the adsorption behavior and structural stability of NiXCo1-xFe2O4 nanoparticles, showcasing potential applications in Zn (II) removal.

Crystal structure determination and analyses of Hirshfeld surface, crystal voids, inter-molecular inter-action energies and energy frameworks of 1-benzyl-4-(methyl-sulfan-yl)-3a,7a-di-hydro-1H-pyrazolo-[3,4-d]pyrimidine.

The pyrazolo-pyrimidine moiety in the title mol-ecule, C13H12N4S, is planar with the methyl-sulfanyl substituent lying essentially in the same plane. The benzyl group is rotated well out of this plane by 73.64 (6)°, giving the mol-ecule an approximate L shape. In the crystal, C-H⋯π(ring) inter-actions and C-H⋯S hydrogen bonds form tubes extending along the a axis. Furthermore, there are π-π inter-actions between parallel phenyl rings with centroid-to-centroid distances of 3.8418 (12) Å. A Hirshfeld surface analysis of the crystal structure indicates that the most important contributions to the crystal packing are from H⋯H (47.0%), H⋯N/N⋯H (17.6%) and H⋯C/C⋯H (17.0%) inter-actions. The volume of the crystal voids and the percentage of free space were calculated to be 76.45 Å3 and 6.39%, showing that there is no large cavity in the crystal packing. Evaluation of the electrostatic, dispersion and total energy frameworks indicate that the cohesion of the crystal structure is dominated by the dispersion energy contributions.

Fabrication, structural elucidation, and DFT calculation of some new hydrophilic metal chelates based on N N′‐(1‐methyl‐2‐oxoindolin‐3‐ylidene)benzohydrazide ligand: Pharmaceutical studies and molecular docking approach

Some novel FeIII, CuII, and PdII chelates incorporating N′‐(1‐methyl‐2‐oxoindolin‐3‐ylidene)benzohydrazide (MIBA) were fabricated. The tested compounds were investigated using thermogravimetric analysis (TGA), CHN, spectra analysis (IR, mass spectra, and NMR), melting point, magnetic moments, molar conductance, ultraviolet–visible spectroscopy, powder X‐ray diffraction, and computational studies. The conductance results showed that the tested FeIII, CuII, and PdII chelates are electrolytes. Magnetic and electronic spectra are applied to deduce the coordinating ability of the tested ligand, and the geometric structure of the studied chelates is found to be octahedral, distorted octahedral, and square planar for FeIII, CuII, and PdII chelates, respectively. The TGA study of these studied complexes displays that the hydrated H2O molecules, acetate, and nitrate are removed in the first and second degradation steps followed directly by degradation of the studied ligand leaving metal oxide as residue. The thermodynamic factors, like ΔS*, ΔH*, E*, A, and ΔG* are evaluated from the TGA curves and explained. The density functional theory (DFT)/B3LYP computation method was applied for the estimation of the molecular electrostatic potential (MEP; highest occupied molecular orbital [HOMO] and lowest unoccupied molecular orbital [LUMO]) energy for the studied compounds. In an in vitro study, the antimicrobial effects of the prepared compounds were screened on various strains of bacteria and fungi. It was found that tested compounds exposed a good biological efficacy through IC50 results close to reference drugs and antitumor potential against (MCF‐7, Hep‐G2, and HC‐T116) cell lines. The data obtained displayed that the studied chelates showed promising antitumor activity. The studied metal chelates were screened for in vitro antioxidant efficacy using DPPH assay. The studied compounds explained dynamic satisfying performance. Also, the crystal structures of breast cancer protein (PDB ID: 3HB5) and Escherichia coli (PDB ID: 2VF5) were performed by molecular docking simulation. Data of docking simulation suggestions are which tested compounds have biological behavior as well as have obvious benefit in the pharmaceutical business.

Intermolecular Electrostatic Interactions in Cytochrome c Protein Monolayer on Montmorillonite Alumosilicate Surface: A Positive Cooperative Effect.

Montmorillonite (MM) crystal nanoplates acquire anticancer properties when coated with the mitochondrial protein cytochrome c (cytC) due to the cancer cells' capability to phagocytize cytC-MM colloid particles. The introduced exogenous cytC initiates apoptosis: an irreversible cascade of biochemical reactions leading to cell death. In the present research, we investigate the organization of the cytC layer on the MM surface by employing physicochemical and computer methods-microelectrophoresis, static, and electric light scattering-to study cytC adsorption on the MM surface, and protein electrostatics and docking to calculate the local electric potential and Gibbs free energy of interacting protein globules. The found protein concentration dependence of the adsorbed cytC quantity is nonlinear, manifesting a positive cooperative effect that emerges when the adsorbed cytC globules occupy more than one-third of the MM surface. Computer analysis reveals that the cooperative effect is caused by the formation of protein associates in which the cytC globules are oriented with oppositely charged surfaces. The formation of dimers and trimers is accompanied by a strong reduction in the electrostatic component of the Gibbs free energy of protein association, while the van der Waals component plays a secondary role.

Systematic Engineering of Near-Infrared Small Molecules Based on 4H-Cyclopenta[1,2-b:5,4-b']dithiophene Acceptors for Organic Solar Cells.

Nonfullerene acceptors (NFAs) have emerged as tremendous materials, efficiently advancing bulk-heterojunction organic solar cells (OSCs) technology. Unlike their fullerene counterparts, NFAs offer the unique advantage of finely tunable electronic energy levels and optical characteristics, which correspond to substantial enhancement in power conversion efficiency of OSCs. Herein, we have introduced a new series of near-infrared NFAs (AY1-AY8) to advance this technology further. Our research deeply investigates the structure-property relationship and thoroughly explores the optical, optoelectronics, photophysical, and photovoltaic characteristics of a synthetic reference molecule (R) and the modeled AY1-AY8 NFAs series. We performed advanced quantum chemical simulations using density functional theory (DFT) and time-dependent DFT methods. Additionally, we also estimated key geometric characteristics such as frontier molecular orbitals, hole-electron overlap, density of states, molecular electrostatic potential, molecular excitation and binding energies, transition density matrix, and reorganizational energy of electrons and holes and compared them with those of a synthetic reference molecule (R). Our findings show that all designed materials (AY1-AY8) exhibit red-shift absorption, improved electronic charge mobility, and low binding and excitation energies compared to R. Notably, these designed materials (AY1-AY8) display significantly narrower electronic energy gaps (E g 1.89-1.71 eV), indicating enhanced charge shifting from the highest occupied molecular orbital to lowest unoccupied molecular orbital and broadening of the absorption spectrum. Moreover, we also revealed a comprehensive study of the donor/acceptor complex of PTB7-Th/AY8 to understand charge shifting between donor and acceptor molecules. Therefore, we strongly recommend this designed (AY1-AY8) series to the experimentalists for the future development of highly efficient OSC devices.

Solar energy modelling and proposed crops for different types of agrivoltaics systems

Canada can radically reduce greenhouse gas (GHG) emissions by aggressively deploying agrivoltaics and reach its goal of cutting emissions by increasing the non-emitting share of electricity generation to 90 % by 2030. To help reach this goal, this study evaluated the potential energy production for vertical bi-facial solar photovoltaic arrays as well as the solar irradiation reaching the ground with three different spacings (5 m, 15 m and 45 m) and three different Canadian farming locations (London, Calgary and Winnipeg) using irradiance modeling with Ladybug tools plug-ins for Grasshopper and Honeybee. The crops currently grown in each region were identified and their sunlight requirements were analyzed. Based on the amount of solar radiation reaching the ground surface and the solar requirements of the crops, inter-row spacings that were suitable for agrivoltaic applications for the three locations were identified. Next the land acreage of a select few crops, which were proven to be satisfactory for agrivoltaic systems, were identified for each province and their electrical energy potential was ascertained using the open-source System Advisor Model. The results indicate that more than 84 % of the total national electricity requirements can be met by employing agrivoltaics on agricultural land where these crops are cultivated in the three provinces.

Developing a Differentiable Long-Range Force Field for Proteins with E(3) Neural Network-Predicted Asymptotic Parameters.

Accurately describing long-range interactions is a significant challenge in molecular dynamics (MD) simulations of proteins. High-quality long-range potential is also an important component of the range-separated machine learning force field. This study introduces a comprehensive asymptotic parameter database encompassing atomic multipole moments, polarizabilities, and dispersion coefficients. Leveraging active learning, our database comprehensively represents protein fragments with up to 8 heavy atoms, capturing their conformational diversity with merely 78,000 data points. Additionally, the E(3) neural network (E3NN) is employed to predict the asymptotic parameters directly from the local geometry. The E3NN models demonstrate exceptional accuracy and transferability across all asymptotic parameters, achieving an R2 of 0.999 for both protein fragments and 20 amino acid dipeptide test sets. The long-range electrostatic and dispersion energies can be obtained using the E3NN-predicted parameters, with an error of 0.07 and 0.02 kcal/mol, respectively, when compared to symmetry-adapted perturbation theory (SAPT). Therefore, our force fields demonstrate the capability to accurately describe long-range interactions in proteins, paving the way for next-generation protein force fields.

Enhanced comprehensive energy storage properties in Bi0.5Na0.5TiO3-based relaxor ferroelectric ceramics under a moderate electric field

Bismuth sodium titanate (Bi0.5Na0.5TiO3)-based relaxor ferroelectric ceramics have received ever-increasing interest for their potential application in dielectric capacitors owing to their sterling energy storage capability. Herein, the perovskite end-member Ba(Fe0.5Nb0.5)O3 (BFN) was incorporated into 0.7Bi0.5Na0.5TiO3-0.3SrTiO3 (0.7BNT-0.3ST) ceramics to improve the relaxor characteristics and refine the grain, leading to slim polarization–electric field (P–E) hysteresis loops and enhanced electric breakdown strength. Particularly, the 0.85(0.7BNT-0.3ST)-0.15BFN ceramics achieved a high recoverable energy density of 5.7 J/cm3 and a high energy storage efficiency of 86.4% under a moderate electric field of 390 kV/cm. Additionally, remarkable stability in frequency, cycling, and temperature and excellent charge/discharge behavior were achieved at the same time. The above findings reveal that BFN-modified BNT-ST ceramics display greatly improved comprehensive energy storage properties, making them promising candidates in the field of electrostatic energy storage.

Dynamic interfacial electrostatic energy harvesting via a single wire.

Spontaneously occurred electrostatic breakdown releases enormous energy, but harnessing the energy remains a notable challenge due to its irregularity and instantaneity. Here, we propose a revolutionary method that effectively harvests the energy of dynamic interfacial electrostatic breakdown by simply imbedding a conductive wire (diameter, 25 micrometers) beneath dielectric materials to regulate the originally chaotic and distributed electrostatic energy resulted from contact electrification into aggregation, effectively transforming mechanical energy into electricity. A point-charge physical model is proposed to explain the power generation process and output characteristics, guide structural design, and enhance output performance. Furthermore, a quantified triboelectric series including 72 dielectric material pairs is established for materials choice and optimization. In addition, a high voltage of over 10 kilovolts is achieved using polytetrafluoroethylene and polyethylene terephthalate. This work opens a door for effectively using electrostatic energy, offering promising applications ranging from novel high-voltage power sources, smart clothing, and internet of things.

The C-terminal activating domain promotes Panx1 channel opening.

Pannexin 1 (Panx1) constitutes a large pore channel responsible for the release of ATP from apoptotic cells. Strong evidence indicates that caspase-mediated cleavage of the C-terminus promotes the opening of the Panx1 channel by unplugging the pore. However, this simple pore-plugging mechanism alone cannot account for the observation that a Panx1 construct ending before the caspase cleavage site remains closed. Here, we show that a helical region located immediately before the caspase cleavage site, referred to as the "C-terminal activating domain (CAD)," plays a pivotal role in facilitating Panx1 activation. Electrophysiology and mutagenesis studies uncovered that two conserved leucine residues within the CAD plays a pivotal role. Cryo-EM analysis of the construct ending before reaching the CAD demonstrated that the N-terminus extends into an intracellular pocket. In contrast, the construct including the CAD revealed that this domain occupies the intracellular pocket, causing the N-terminus to flip upward within the pore. Analysis of electrostatic free energy landscape in the closed conformation indicated that the intracellular side of the ion permeation pore may be occupied by anions like ATP, creating an electrostatic barrier for anions attempting to permeate the pore. When the N-terminus flips up, it diminishes the positively charged surface, thereby reducing the drive to accumulate anions inside the pore. This dynamic change in the electrostatic landscape likely contributes to the selection of permeant ions. Collectively, these experiments put forth a novel mechanism in which C-terminal cleavage liberates the CAD, causing the repositioning of the N-terminus to promote Panx1 channel opening.

Construction and Investigation of Novel Cross-Linked Fluorine-Containing Sulfonated Polyimide Membranes for VFB Application.

Membrane with remarkable proton conductance and selectivity plays a key role in obtaining high vanadium flow battery (VFB) performance. In this work, the trade-off effect between proton conductance and vanadium ion blocking was overcome by the introduction of a cross-linking structure to prepare covalent cross-linked fluorine-containing sulfonated polyimide (CFSPI-PVA) membranes. Herein, the CFSPI-PVA-15 membrane possesses excellent comprehensive properties, including acceptable area resistance (0.21 Ω cm2), lower vanadium ion permeability (0.76 × 10-7 cm2 min-1), and remarkable proton selectivity (3.11 × 105 min cm-3) compared with the commercial Nafion 212 membrane. At the same time, the CFSPI-PVA-15 membrane exhibits higher coulomb efficiencies (97.26%-99.34%) and energy efficiencies (68.65%-88.11%) and a longer self-discharge duration (29.2 h) in contrast with the Nafion 212 membrane. Moreover, 500 cycles of the CFSPI-PVA-15 membrane at 160 mA cm-2 are also stably executed. The internal reasons for the improved chemical stability of the CFSPI-PVA-15 membrane are clarified from theoretical calculations with the mean square displacement value and fractional free volume. Therefore, the CFSPI-PVA-15 membrane exhibits great potential for application in VFB.

Managing Pb-Related Imperfections via Rationally Designed Aniline Derivative with Bilateral Cyano and Acetyl Groups as Lewis Base for High-Efficiency Perovskite Solar Cells Exceeding 24.

Pb-related imperfections (surface or halide vacancy induced uncoordinated Pb2+, Pb-I antisite, and Pb2+ vacancy defects) of the ionic crystal perovskite film seriously restrict the photovoltaic performance of perovskite solar cells (PSCs). Here, an aniline derivative N-(4-cyanophenyl)acetamide (CAL) is rationally designed, incorporating bilateral functional sites of cyano and acetyl groups, acting as Lewis base molecule for managing the Pb-related imperfections in perovskite surface through post-treatment. Theoretical calculation and experimental verification together proved the reduced defect density, improved crystallinity, and inhibited ion migration in the CAL-modified perovskite. Precisely, cyano as a side group and acetyl as another side group can both coordinate with Pb2+ for its low electrostatic potential energy. Further, the aniline core and the π-π conjugate structure in the benzene ring of the ligand tend to form a dimer to improve the mobility for carrier transportation and collection. The strategy demonstrates a champion PCE of 24.35% for the air-processed PSCs with over 1200 hours of maximum power point tracking (MPPT) stability. This study presents a comprehensive approach to overcoming the current Pb-related imperfections induced limitations in PSCs, paving the way for their integration into mainstream solar technologies.