Theoretical Investigation Research Articles

A theoretical investigation on MgB11N12, GeB11N12, GaB11N12, SiB11N12, AlB11N12, and pristine B12N12 clusters for sensing Memantine and its drug delivery for Alzheimer’s disease

As an important problem, Alzheimer disease has resulted in thousands of deaths in the human society. Thus, researches around drug design and drug delivery methods for treating this illness is crucial. The MgB11N12, GeB11N12, GaB11N12, SiB11N12, AlB11N12 and pristine B12N12 clusters were designed to investigate effective modes of transporting memantine (MMT) nanoparticles as anti-Alzheimer agents.The results showed that among all considered heteroatoms, the Germanium, and Gallium atoms have the highest effect on decreasing the Eg of the system albeit by making the B12N12 clusters, a semiconductor-like nanoparticle. Due to these results, GeB11N12 derivate with the Eg of 2.76182 eV, is a suitable semiconductor cluster. Also, after adsorption of MMT, the Ge nanoparticles enhances Eg to 3.32533 eV, resulting in a strong signal. Thus, between all studied clusters, the GeB11N12, is the best choice to be used as a sensor for detection of MMT residues. Additionally, the energy surface data indicated that the SiB11N12 is a suitable nanoparticle for delivering memantine, better than the pristine B12N12 cluster. We hope this work will be useful for future experimental studies about the adsorption and sensing of MMT drug residues.

Theoretical Investigations of Hydrolysis Mechanisms of N(SiMe3)3.

Tris(trimethylsilyl)amine (N(SiMe3)3) is one of the most important intermediate products in the indirect synthesis of ammonia (NH3) from nitrogen (N2), which could be hydrolyzed to NH3 under mild conditions. Herein, the hydrolysis mechanism of N(SiMe3)3 has been systematically investigated using density functional theory (DFT) with explicit combined implicit water models. Under neutral conditions, the active barrier of the hydrolysis of N(SiMe3)3 is 17.6 kcal mol-1 in water solvent. The attacking of proton to N center and OH group to Si from water is decoupled for the stabilization of OH group by solvent water molecules, which lower the hydrolysis energy barriers. Furthermore, under acid conditions, N(SiMe3)3 is easily coordinated with proton to form [NH(SiMe3)3]+, and the energy barrier of the hydrolysis reaction could be reduced to 11.5 kcal mol-1 of the first stage, making it being promoted according to the chemical equilibrium. Thus, the results provide an explanation for the possible mechanism of the quantitative conversion of N(SiMe3)3 to NH3 under mild conditions. The decoupled hydrolysis mechanism may play important role in other hydrolysis processes.

Survival analysis for AdVerse events with VarYing follow-up times (SAVVY): summary of findings and assessment of existing guidelines

BackgroundThe SAVVY project aims to improve the analyses of adverse events (AEs) in clinical trials through the use of survival techniques appropriately dealing with varying follow-up times and competing events (CEs). This paper summarizes key features and conclusions from the various SAVVY papers.MethodsSummarizing several papers reporting theoretical investigations using simulations and an empirical study including randomized clinical trials from several sponsor organizations, biases from ignoring varying follow-up times or CEs are investigated. The bias of commonly used estimators of the absolute (incidence proportion and one minus Kaplan-Meier) and relative (risk and hazard ratio) AE risk is quantified. Furthermore, we provide a cursory assessment of how pertinent guidelines for the analysis of safety data deal with the features of varying follow-up time and CEs.ResultsSAVVY finds that for both, avoiding bias and categorization of evidence with respect to treatment effect on AE risk into categories, the choice of the estimator is key and more important than features of the underlying data such as percentage of censoring, CEs, amount of follow-up, or value of the gold-standard.ConclusionsThe choice of the estimator of the cumulative AE probability and the definition of CEs are crucial. Whenever varying follow-up times and/or CEs are present in the assessment of AEs, SAVVY recommends using the Aalen-Johansen estimator (AJE) with an appropriate definition of CEs to quantify AE risk. There is an urgent need to improve pertinent clinical trial reporting guidelines for reporting AEs so that incidence proportions or one minus Kaplan-Meier estimators are finally replaced by the AJE with appropriate definition of CEs.

Theoretical Investigation of Proton Exchange Membrane Fuel Cells Oriented to Automotive Applications

Theoretical Investigation of Proton Exchange Membrane Fuel Cells Oriented to Automotive Applications

Azine Based Oligoesteric Chemosensors for Cu2+ Ion Detection: Synthesis, Structural Characterization, and Theoretical Investigations.

Synthesized monomer and its three oligoesters were characterized by techniques such as 1H, 13C{1H}, IR, UV, GPC and applied to chemosensor applications. A series of metal ions was studied with fluorophores to evaluate the sensitivity towards Cu2+ ion. The fluorophores results exhibit the selective and sensitive "Turn off" fluorescence response with Cu2+ ion in DMF/H2O (1:1, pH: 7.4, fluorophore: 5µM) solution. Binding stoichiometry and binding constant of fluorophores were calculated using Stern-Volmer equation and Benesi-Hildebrand plots, respectively. Structure of fluorophores were studied using DFT, B3LYP/6-311 + + G(d,p) level basis set. Quenching mechanisms and electrical properties of fluorophores were explained with theoretical outcomes. Iodine doped and undoped oligoesters electrical conductivity were studied in solid-state and the conductivity was gradually increased with increase the contact time of iodine with oligoesters. At different frequencies and temperatures, the dielectric measurement was calculated using the two-probe method. Among all oligoesters, DMDAP exhibited high electrical conductivity and DMDMP has a higher dielectric constant value than other oligoesters.

Theoretical and experimental investigations on the effect of double pass solar air heater with staggered-diamond shaped fins arrangement

This study presents the research study, both theoretical and experimental, on the effect of double pass solar air heater (DPSAH) using staggered-diamond shaped fins effects. Diamond shaped fins are considered to have the potential to improve the convective heat transfer and increase energy efficiency as well. Forty number of diamond shaped fins have been used in this experiment which have been fixed to the plate absorber where there are four mass flow rates (0.0104 kg/s, 0.0157 kg/s, 0.0209 kg/s, 0.0261 kg/s) used and three variations of solar radiations (600 W/m2, 800 W/m2 and 1000 W/m2). The effect of mass flow rates, solar radiation and outlet temperature has greatly affected the overall performance of DPSAH with staggered-diamond shaped fins. For the computational domain fluid, the configuration of mass flow rates and solar radiation is analyzed using COMSOL Multiphysics 5.6.1, hence the actual experiment has been carried out based on the simulation results. The highest thermal efficiency obtained for experiment and simulation were 59.34% and 62.01% for mass flow rates of 0.0261 kg/s using solar irradiance of 1000 W/m2.

Steering the Reaction Pathway of CO2 Electroreduction by Tuning the Coordination Number of Copper Catalysts.

Cu-based catalysts are optimal for the electroreduction of CO2 to generate hydrocarbon products. However, controlling product distribution remains a challenging topic. The theoretical investigations have revealed that the coordination number (CN) of Cu considerably influences the adsorption energy of *CO intermediates, thereby affecting the reaction pathway. Cu catalysts with different CNs were fabricated by reducing CuO precursors via cyclic voltammetry (Cyc-Cu), potentiostatic electrolysis (Pot-Cu), and pulsed electrolysis (Pul-Cu), respectively. High-CN Cu catalysts predominantly generate C2+ products, while low-CN Cu favors CH4 production. For instance, over the high-CN Pot-Cu, C2+ is the main product, with the Faradaic efficiency (FE) reaching 82.5% and a partial current density (j) of 514.3 mA cm-2. Conversely, the low-CN Pul(3)-Cu favors the production of CH4, achieving the highest FECH4 value of 56.7% with a jCH4 value of 234.4 mA cm-2. In situ X-ray absorption spectroscopy and Raman spectroscopy studies further confirm the different *CO adsorptions over Cu catalysts with different CN, thereby directing the reaction pathway of the CO2RR.

Nonlinear vibration behaviours of foam-filled honeycomb sandwich cylindrical shells: Theoretical and experimental investigations

In this study, the nonlinear vibration behaviours of foam-filled honeycomb sandwich cylindrical shells (FHSCSs) are investigated theoretically and experimentally. Initially, a time-domain minimum residual (TDMR) method is first adopted for the analysis of nonlinear free and forced vibrations of the FHSCSs, which is based on a dynamical model developed, with the effective material parameters of the foam-filled honeycomb core being obtained by employing the Gibson method and the Hamilton equivalence technique. Based on the high-order shear deformation shell principle and von Karman's theory, the nonlinear natural frequencies and resonant responses are solved using the Broyden iterative approach and TDMR method. Furthermore, several literature results are utilized for the rough verification of such a method. Meanwhile, the FHSCS specimens are made manually and comprehensive tests with various base excitation energies are undertaken to provide a thorough validation of the current method. It can be found that the largest calculation errors of natural frequencies and resonant responses are 4.9 and 12.3%, respectively. Finally, the influences of the core form and base excitation amplitudes on the nonlinear vibration behaviours of the FHSCSs are examined. It can be noticed that the foam-filled FHSCS structure exhibits a more excellent anti-vibration capability compared to the non-foam-filled structure. The solving method, fabrication technique, and valuable findings in the current study highlight the path for the design and implementation of such advanced shells.

Theoretical Investigation of Transient Species Following Photodissociation of Ironpentacarbonyl in Ethanol Solution.

Photodissociation of ironpentacarbonyl [1Fe(CO)5] in solution generates transient species in different electronic states, which we studied theoretically. From ab initio molecular dynamics simulations in ethanol solution, the closed-shell parent compound 1Fe(CO)5 is found to interact weakly with the solvent, whereas the irontetracarbonyl [Fe(CO)4] species, formed after photodissociation, has a strongly spin-dependent behavior. It coordinates a solvent molecule tightly in the singlet state [1Fe(CO)4] and weakly in the triplet state [3Fe(CO)4]. From the simulations, we have gained insights into intersystem crossing in solvated irontetracarbonyl based on the distinct structural differences induced by the change in multiplicity. Alternative forms of coordination between 1Fe(CO)4 and functional groups of the ethanol molecule are simulated, and a quantum chemical investigation of the energy landscape for the coordinated irontetracarbonyl gives information about the interconversion of different transient species in solution. Furthermore, insights from the simulations, in which we find evidence of a solvent exchange mechanism, challenge the previously proposed mechanism of chain walking for under-coordinated metal carbonyls in solution.

Theoretical investigation of collective motion in some liquid metals using pseudopotential approach

The collective motions are studied using a recently created pseudopotential and some elastic constants. This paper involves the calculations of the collective motions like phonon dispersion curves (PDCs) for longitudinal and transverse frequencies ([Formula: see text] and [Formula: see text]), longitudinal sound velocity ([Formula: see text]), transverse sound velocity ([Formula: see text]), isothermal bulk modulus (B), modulus of rigidity (G), Young’s modulus (Y), Poisson’s ratio [Formula: see text], Debye temperature ([Formula: see text]) of some monovalent (Na), divalent (Mg) and polyvalent liquid metals (Al, Pb, Bi). This investigation is based upon the theory of pseudopotential of second-order approach via the equations of Hubbard and Beeby (HB). [Formula: see text] The pair correlation function is calculated from the different mean spherical approximation (MSA), one-component plasma (OCP) and optimized random phase approximation (ORPA) structure factors employed in this work. Three different types of local field correction (screening) functions proposed by Hartree (H), Taylor (T) and Nagy (N) are utilized in this paper. The current findings are found to be in qualitative accord with experimental and theoretical data.

Post-fire mechanical properties of titanium-clad bimetallic steel after cold-forming process: Experiment and constitutive model

Titanium-clad bimetallic steel (TCBS), composed of a titanium alloy cladding layer and carbon steel substrate layer, has been proposed to mitigate the effects of corrosion and enhance the durability of steel structures. This study conducted tensile coupon test to explore the coupling effect of the cold-forming process and fire exposure on the monotonic mechanical properties of TCBS. Following the cold-forming process and fire exposure, there was no visible cracking observed in either the cladding or the metallurgical bonding layer. Test results revealed a notable enhancement in the strength properties and a decrease in the ductility of the TCBS specimens after cold forming. Moreover, the study elucidated the effects of the exposure temperature and cooling method on the stress–strain curves and fractures of TCBS corner specimens. Three different fracture sequences of the TCBS corner specimens were observed during monotonic tensile test. The key mechanical parameters were concerned in this study, which included the yield and ultimate strengths, yield and ultimate strains, elastic modulus, elongation after fracture, and section shrinkage. Then, the variation trends of key mechanical parameters were clarified. Predictive equations were developed for these parameters of the TCBS corner specimens after fire exposure. Additionally, two constitutive models were developed for the corner TCBS stress–strain curves with and without the yield plateau, enabling their use in numerical and theoretical investigations of the post-fire performance of cold-formed TCBS components.

Unveiling the underlying structure of axial-vector bottom-charm tetraquarks in the light of their magnetic moments

The magnetic moment yields an excellent framework to explore the inner structure of particles determined by the quark-gluon dynamics of QCD, as it is the leading-order response of a bound system to a weak external magnetic field. Motivated by this, in this study, the magnetic moments of possible axial-vector Tbcu¯u¯\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$ {T}_{bc\\overline{u}\\overline{u}} $$\\end{document}, Tbcd¯d¯\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$ {T}_{bc\\overline{d}\\overline{d}} $$\\end{document}, and Tbcu¯d¯\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$ {T}_{bc\\overline{u}\\overline{d}} $$\\end{document} tetraquarks are obtained with the help of light-cone QCD sum rules. For this purpose, we assume that these states are represented as a diquark-antidiquark picture with different structures and interpolating currents. The magnetic moment results derived using different diquark-antidiquark configurations differ substantially from each other. This can be translated into more than one tetraquark state with the same quantum number and quark content yet possessing different magnetic moments. From the numerical results obtained, we have concluded that the magnetic moments of the Tbc states can project their inner structure, which can be used for their quantum numbers and quark-gluon organization. The contribution of individual quarks to the magnetic moments is also analyzed for completeness. We hope that our predictions of the magnetic moments of the Tbc tetraquarks, together with the results of other theoretical investigations of the spectroscopic parameters and decay widths of these interesting tetraquarks, may be valuable in the search for these states in future experiments and in unraveling the internal structure of these tetraquarks.

Lanthanide-Sensitized Upconversion Iridium Complex via Triplet Energy Transfer.

Cyclometalated iridium (Ir) complexes demonstrate impressive capabilities across a range of fields, including biology and photocatalysis, due to their tunable optical characteristics and structure flexibility. However, generating upconversion luminescence of Ir complexes under near-infrared light excitation is challenging. Herein, by employing lanthanide-doped upconversion nanoparticles (UCNPs) as the sensitizer, a new strategy is demonstrated to gain upconversion luminescence of Ir complexes via triplet energy transfer. This design relies on a rationally designed hybrid of core-shell structured NaYbF4:Tb@NaTbF4 UCNPs and new Ir phosphonate complexes, in which UCNPs can migrate upconverted energy to the surface of nanoparticles through Tb3+-mediated energy migration and then sensitize the upconversion luminescence of Ir complexes upon 980nm excitation. Both experimental and theoretical investigations highlight the significance of triplet energy transfer from excited Tb3+ ions to the triplet state of Ir complexes in the sensitization of upconversion luminescence of Ir complexes. These findings may open exciting avenues for fabricating hybrid Ir materials with new functions and driving the development of UCNP-based nanomaterials.

Theoretical Investigation and Design of Bioactive Quinoline Derivatives as Inhibitors of DNA Gyrase of Salmonella typhi

The ever-increasing rate of resistance to existing antibiotics by Salmonella typhi has made the search for novel drug candidates a necessity. In this study, Molecular docking technique was used to screen 18 bioactive quinoline derivatives against DNA gyrase of Salmonella typhi using PyRx graphical user interface of AutoDock Vina software. Ligand with the best binding affinity against the target macromolecule was used as prototype to design novel analogues with enhanced potencies. With the aid of Swiss ADME online server and Osiris DataWarrior v5.5.0 programme, the absorption, distribution, metabolism, excretion and toxicity (ADMET) profiles of the ligands were evaluated and their electronic properties were computed using density functional theory (DFT) method of Spartan 14.0 software. Ligand 3 (L3) with the best binding affinity (TG) value of −10.5 kcal/mol was chosen as a prototype to design La and Lb with TG value of −10.7 kcal/mol and −10.8 kcal/mol; binding constant (ka) of 7.04 × 107 and 8.35 × 107 ; and dissociation constant (kd) of 1.42 x 10−8 and 1.2 × 10−8, respectively. When compared with ciprofloxacin (TG = −7.7 kcal/mol), the ligands could be more potent. Likewise, the ligands were found to possess excellent oral bioavailability and pharmacokinetic profiles. Furthermore, DFT calculations on La and Lb revealed that they possess highest occupied molecular orbital-lowest unoccupied molecular orbital (HOMO-LUMO) energy gap of 3.46 eV and 3.45 eV; and global electrophilicity index of 3.83 eV and 3.96 eV, respectively. The designed ligands tend to be consistent with all the validation protocols deployed in this study and as such could be recommended as novel drug candidates for treatment of Salmonella typhi induced salmonellosis.

Two-phase numerical simulation of thermal and solutal transport of zero mass flux conditions over a porous deformable disc: The extension of Jeffrey-Hamel model

In recent times, numerous assertions on the thermophysical properties of nanoliquids in various flow regimes, particularly the laminar flow regimes have been documented in the literature. With this focus, this theoretical investigation is to explore multiple solutions of the laminar two-dimensional Jeffrey fluid describing the Buongiorno nanofluid model and features of heat transport near a stagnation point across a movable radial disc. Also, the study seeks to explore the effects of zero mass flux and velocity of mass transpiration embedded within a Jeffrey fluid. With the help of the ansatz similarity transformations, the study simplifies complex partial differential equations into a set of ordinary differential equations, facilitating numerical dual solutions employing the bvp4c solver. The multiple solutions become apparent in a specific range of the shrinkable parameter. The results of the present study show that the suction parameter intensifies the phenomena of friction factor in the upper solution, whereas an annulment trend is observed in the lower solution. In addition, the shear stress and heat transfer rate decline with higher impacts of the Deborah number for the first solution while a monotonical behaviour is seen for the second solution. Besides, the absolute critical value decreases owing to the change value of the Deborah number, as a result, the separation of the boundary layer accelerates. Moreover, the heat transfer rate declined by about 0.29%, 0.37%, and 0.28% for the FBS and 0.30%, 0.32%, and 0.28% for the SBS with larger values of Nta, Nba and Sca, respectively. Lastly, the outcomes of the present examination with existing data are an excellent match for the limiting cases.

A joint experimental and theoretical investigation of the binding mechanism between zein and folic acid in an ethanol–water solution

ABSTRACT The aim of the present study was to determine the binding mechanisms between zein and folic acid in an ethanol – water solution. Fluorescence spectroscopy demonstrated that folic acid quenched the fluorescence intensity of zein by both dynamic and static fluorescence quenching mechanisms, with static quenching playing a prominent role. The binding constants (Ka) of the zein-folic acid complex at 292, 302, and 312 K were evaluated to be 5.97 × 105, 3.00 × 105 and 1.54 × 105 L/mol, respectively. The process of folic acid binding zein was driven by ∆H0 = –51.24 kJ/mol, ∆S0 = –64.90 J/mol•K. Van der Waals forces and hydrogen bonding primarily governed the formation of the zein-folic acid complex. Confirmation of the complex formation was obtained via UV-visible absorption spectroscopy, Fourier transform infrared spectroscopy, and circular dichroism spectroscopy, which also revealed alterations in the secondary structure of zein upon binding to folic acid. Measurements of particle size and zeta potential demonstrated an enhancement in the stability of the complex system. Scanning electron microscopy and transmission electron microscopy showed the complex to possess a spherical morphology, with significant changes in the zein’s morphology following its binding to folic acid. Additionally, zein increased the photostability of folic acid against UV light radiation. Molecular docking and molecular dynamics simulations were used to investigate the binding mechanisms involved further, and the results effectively elucidated the observed experimental phenomena. This research establishes a significant theoretical foundation for the utilization of zein as a system for delivering and safeguarding folic acid.

A self-powered accelerometer with over-range detection for vibration and shock based on triboelectric-electromagnetic mechanism

Accelerometers based on triboelectric nanogenerators (TENGs) have garnered significant interest in recent years. However, many of these devices lack a self-sustained power supply for autonomous wireless operations and a mechanism for over-range detection. Additionally, theoretical investigations on the sensitivity of TENG-based accelerometers are scarce. In this work, a novel self-powered accelerometer for vibration and shock integrating a freestanding triboelectric-layer-based TENG (FT-TENG), two contact-separation TENGs (CS-TENGs) and an electromagnetic generator (EMG) is proposed and then investigated through both numerical simulations and experimental demonstrations. The EMG is used for vibration energy harvesting, exhibiting an impressive power output of 4.11 mW under a vibration acceleration of 12 m/s2. The FT-TENG and the CS-TENGs work for acceleration sensing and over-range detection respectively. Under vibration, the sensitivity and measurement range are related to the frequency of excitation, and the proposed accelerometer has the maximum sensitivity (0.75 V s2/m) at its natural frequency. For shock events, the sensitivity of the accelerometer is dominated by the shock duration in a short-duration range, which is estimated to be 0.12 V s2/m under a shock duration of 0.03 s. This work not only contributes to the understanding of TENGs adopted for sensing but also creates potential applications of triboelectric and electromagnetic energy harvesting and provides a feasible design for autonomous wireless sensor nodes.

Alleviating Ni electron depletion of Ni phthalocyanine by doping electron-deficient boron in CNTs support for enhanced CO2 electroreduction

Dispersed nickel phthalocyanine (NiPc) on carbon nanotubes (CNTs) is the promising electrocatalyst for carbon dioxide reduction (CO2RR), but the strong interfacial electron interaction causes Ni electron depletion, limiting CO2RR performance. Herein, engineering the heteroatom doping in CNTs is proposed to alleviate electron depletion of Ni sites toward effective CO2RR. Boron heteroatoms induce electron-enriched Ni sites in NiPc/B-CNTs compared to phosphorus, nitrogen, and fluorine doped catalysts, resulting in superior CO2RR performance. Impressively, the NiPc/B-CNTs presents high CO Faraday efficiency (FECO) of >98 % from −20 to −80 mA cm−2 and excellent stability up to 37 h with sustained FECO of > 90 % in neutral electrolyte. Theoretical and experimental investigation reveals that implanting B heteroatoms alleviates Ni electron depletion via weakening electron transfer from NiPc to CNTs and thus reduces reaction barrier of *COOH formation, facilitating CO2RR. This study highlights importance of modifying carbon substrate in development of supported molecular catalysts for practical applications.

Energy harvesting from vibrations of a beam under moving mass using auxetic cantilever beams: Theoretical and experimental investigations

Recent research aims to enhance piezoelectric energy harvesting for low-power electronic circuits like sensors and wireless systems using cantilever energy harvesters with piezoelectric substrates featuring auxetic structures such as reentrant, missing rib, and double arrowhead patterns. Employing the Wentzel–Kramers–Brillouin (WKB) method is a novel method to analyze these structures based on Euler–Bernoulli beam theory. The study comprises theoretical analysis, finite element simulations, and experimental tests. The highest power output is achieved when consecutive masses excite the bridge using the double arrowhead auxetic unit cell substrate, yielding power outputs of 1.152 μ W / N . The effect of increasing unit cells has also been investigated. Highlights Creating unique analytical methods for auxetic substrate use in energy harvesters. Analyzing three auxetic harvester substrates, emphasizing their unique performance. Auxetic harvesters were studied under various bridge simulator base excitations. The study examines three auxetic structures' effect on harvested power. Study of moving masses' influence on bridge simulator, weights, and velocities.

Metal-Support Interaction in Pt Nanodisk-Carbon Nitride Catalyst: Insight from Theory and Experiment.

Metal-support interaction plays a critical role in determining the eventual catalytic activity of metals loaded on supporting substrates. This interaction can sometimes cause a significant drop in the metallic property of the loaded metal and, hence, a drop in catalytic activity in the reactions, especially in those for which low charge carrier transfer resistance is a necessary parameter. Therefore, there should be a case-by-case experimental or theoretical (or both) in-depth investigation to understand the role of support on each metal. Here, onto a layered porous carbon nitride (g-CN), we grew single crystalline Pt nanodisks (Pt@g-CN) with a lateral average size of 21 nm, followed by various characterisations such as electron microscopy techniques, and the measurement of electrocatalytic activity in the O2 reduction reaction (ORR). We found that intercalating Pt nanodisks in the g-CN interlayers causes an increase in electrocatalytic activity. We investigated the bonding mechanism between carbon support and platinum using density functional theory and applied the d-band theory to understand the catalytic performance. Analysis of Pt's density of states and electronic population across layers sheds light on the catalytic behaviour of Pt nanoparticles, particularly in relation to their thickness and proximity to the g-CN support interface. Our simulation reveals an optimum thickness of ~11 Å, under which the catalytic performance deteriorates.