Graphene Pores Research Articles

Heterojunction-structured Ni0.85Se/CoSe nanoparticles anchored on holey graphene for performance-enhanced sodium-ion batteries

Graphene-based metal selenides, are increasingly recognized for their potential in sodium-ion battery applications due to their superior electrochemical properties. The unique structure of graphene facilitates rapid in-plane transport of sodium ions, but the interlayer diffusion remains a significant challenge. The Ni0.85Se@CoSe heterojunctions, strategically grown adjacent to the graphene pores, offer a novel solution by creating in-plane holes that serve as direct channels for vertical ion transport, thereby enhancing cross-layer sodium ion permeation. The incorporation of Ni0.85Se@CoSe heterojunctions with holey graphene (NCS/HG) significantly enhances the reaction dynamics between sodium ions and anode material. These heterojunctions not only promote easier sodium ion insertion/extraction process by reducing the Na+ adsorption energy, but also improve the electrical conductivity by adjusting the band gap. The configuration supports high current density applications (573.5 mAh/g at 5.0 A/g), and ensures robust cycle stability with a capacity retention rate of 97 % after 1000 cycles at 2.0 A/g. Therefore, the development and etching techniques employed in engineering the Ni0.85Se@CoSe/HG graphene-based anodes exemplify a significant advancement in anode material design, highlighting the importance of material architecture in the development of high-performance energy storage devices.

Theoretical analysis of a refractive index sensor based on optical Tamm state of graphene metastructure under arbitrary polarization deflection angle

In this paper, a refractive index sensor based on a metastructure (MS) is proposed, which achieves sensing through the sharp valleys formed in the reflection spectrum by the excitation of optical Tamm states (OTS) by gyroidal graphene. Differences in the refractive index of the filling medium in the pores of gyroidal graphene will cause shifts in the reflection valleys. The graphene layer is followed by a periodic structure consisting of alternating zirconium dioxide (ZrO2) and α-molybdenum trioxide (α-MoO3). The 4 × 4 transfer matrix method (TMM) is used for the calculation of the results, which allows the case of arbitrary polarization deflection angles ϕ to be considered in the discussion. Different values of ϕ can lead to a switch in the dominance of the sensor, specifically, the structure has a larger linear interval but lower sensitivity at ϕ = 0°, which is the opposite of the situation at ϕ = 90°. The sensor can be used in a variety of scenarios such as biochemical sensing, gas detection, etc, and brings the polarization deflection angle of the incident wave into the discussion.

Calculation Modeling of Adsorbed and Bulk-Phase Oil Resources Based on Molecular Dynamics Simulations

Summary Nanopores prevalent in shale reservoirs significantly impact shale oil occurrence characteristics due to the strong intermolecular forces between crude oil molecules and the pore walls. Unlike bulk-phase oil, which is more readily recoverable with current technologies, the behavior of oil within these small-scale environments presents unique challenges. This study utilizes molecular dynamics simulations (MDSs) to investigate the characteristics of shale oil in slit nanopores, with the goal of refining a model that estimates the quantities of both bulk and adsorbed oil in shale reservoirs. We constructed models for three types of nanopores—organic graphene, illite, and quartz—using n-hexane (n-C6H14) as a proxy for shale oil. Our analysis reveals that mineral composition significantly influences fluid adsorption capacity, ranked as graphene > illite > quartz. Unlike prior research, we found that the critical flow pore diameter, which dictates the transition from adsorbed to free-flowing oil, cannot be simplistically equated to the combined thickness of adsorption layers. Specifically, in graphene pores with a diameter of 3.8 nm, the fluid mass density at the pore center still exhibits adsorption layer characteristics, forming up to nine layers. Building on these insights, we revised the shale reservoir resource estimation model to account for adsorption variances across different pore types. Our findings highlight the significant role of adsorbed oil in nanopores within shale reservoirs. Data from the Gulong shale oil block in the Daqing oil field indicate that adsorbed oil constitutes 37.15% of geological reserves, while bulk-phase oil accounts for the remaining 62.85%. This research provides essential data for accurately calculating shale oil reserves in nanopores, which are crucial for the effective exploitation of shale oil reservoirs.

2D Carbonaceous Materials for Molecular Transport and Functional Interfaces: Simulations and Insights.

ConspectusCarbon-based two-dimensional (2D) functional materials exhibit potential across a wide spectrum of applications from chemical separations to catalysis and energy storage and conversion. In this Account, we focus on recent advances in the manipulation of 2D carbonaceous materials and their composites through computational design and simulations to address how the precise control over material structure at the atomic level correlates with enhanced functional properties such as gas permeation, selectivity, membrane transport, and charge storage. We highlight several key concepts in the computational design and tuning of 2D structures, such as controlled stacking, ion gating, interlayer pillaring, and heterostructure charge transfer.The process of creating and adjusting pores within graphene sheets is vital for effective molecular separation. Simulations show the power of controlling the offset distance between layers of porous graphene in precisely regulating the pore size to enhance gas separation and entropic selectivity. This strategy of controlled stacking extends beyond graphene to include covalent organic frameworks (COFs) such as covalent triazine frameworks (CTFs). Experimental assembly of the layers has been achieved through electrostatic interactions, thermal transformation, and control of side chain interactions.Graphene can interface with ionic liquids in various forms to enhance its functionality. A computational proof-of-concept showcases an ion-gating concept in which the interaction of anions with the pores in graphene allows the anions to dynamically gate the pores for selective gas transport. Realization of the concept has been achieved in both porous graphene and carbon molecular sieve membranes. Ionic liquids can also intercalate between graphene layers to form interlayer pillaring structures, opening the slit space. Grand canonical Monte Carlo simulations show that these structures can be used for efficient gas capture and separation. Experiments have demonstrated that the interlayer space can be tuned by the density of the pillars and that, when fully filled with ionic liquids and forming a confined interface structure, the graphene oxide membrane achieves much higher selectivity for gas separations. Moreover, graphene can interface with other 2D materials to form heterostructures where interfacial charge transfers take place and impact the function. Both ion transport and charge storage are influenced by both the local electric field and chemical interactions.Fullerene can be used as a building block and covalently linked together to construct a new type of 2D carbon material beyond a one-atom-thin layer that also has long-range-ordered subnanometer pores. The interstitial sites among fullerenes form funnel-shaped pores of 2.0-3.3 Å depending on the crystalline phase. The quasi-tetragonal phases are shown by molecular dynamics simulations to be efficient for H2 separation. In addition, defects such as fullerene vacancies can be introduced to create larger pores for the separation of organic solvents.In conclusion, the key to imputing functions to 2D carbonaceous materials is to create new interactions and interfaces and to go beyond a single-atom layer. First-principles and molecular simulations can further guide the discovery of new 2D carbonaceous materials and interfaces and provide atomistic insights into their functions.

A comparative study of shale oil transport behavior in graphene and kerogen nanopores with various roughness via molecular dynamics simulations

Understanding the transport behavior of molecules within nanopores is crucial in various fields, including nanofluidic, bioengineering and geophysics. To elucidate oil flow within shale organic nanopores, the simplified carbon nanopores (e.g., graphene and CNTs) and realistic kerogen nanopores have been extensively applied. The variation in pore structure models leads to divergent findings in oil flow behavior. This study employs molecular dynamics simulations to compare alkane flows within graphene and kerogen nano-slits with similar surface roughness. We observe that using graphene nanopores with ultra-smooth surfaces may introduce errors of several orders of magnitudes in flux calculations. Conversely, when accounting for similar roughness, the static characteristics and flow behaviors in graphene and kerogen slit pores are largely comparable. The relative error of flux and the flow velocity could be lower than 6% when using graphene to replace the realistic kerogen. Alkane molecules exhibit a parabolic velocity profile, with a no-slip condition adjacent to the rough surfaces. In addition, when applying the Hagen-Poiseullie equation for alkane flow in rough nanopores, Gibbs dividing surface is recommended for defining the pore radius, reducing the error of flux predicted to below 10%. Our work fulfills the gap in accessing the suitability of using graphene as a model for oil transport in shale organic nanopores, and provides valuable insights and guidance for future studies on nanofluidic in shale, including molecular simulations, nanofluidic experiment designs, and multi-scale modeling.

Electrochemical-repaired porous graphene membranes for precise ion-ion separation

The preparation of atom-thick porous lattice hosting Å-scale pores is attractive to achieve a large ion-ion selectivity in combination with a large ion flux. Graphene film is an ideal selective layer for this if high-precision pores can be incorporated, however, it is challenging to avoid larger non-selective pores at the tail-end of the pore size distribution which reduces ion-ion selectivity. Herein, we develop a strategy to overcome this challenge using an electrochemical repair strategy that successfully masks larger pores in large-area graphene. 10-nm-thick electropolymerized conjugated microporous polymer (CMP) layer is successfully deposited on graphene, thanks to a strong π-π interaction in these two materials. While the CMP layer itself is not selective, it effectively masks graphene pores, leading to a large Li+/Mg2+ selectivity from zero-dimensional pores reaching 300 with a high Li+ ion permeation rate surpassing the performance of reported materials for ion-ion separation. Overall, this scalable repair strategy enables the fabrication of monolayer graphene membranes with customizable pore sizes, limiting the contribution of nonselective pores, and offering graphene membranes a versatile platform for a broad spectrum of challenging separations.

Molecular dynamics simulation of hydrogen adsorption and diffusion characteristics in graphene pores

Carbon structures have been shown to be potentially efficient hydrogen storage media, but the micro adsorption/diffusion kinetic properties of hydrogen storage are still unclear. We investigated the adsorption of H2 in carbonaceous nanoporous by molecular dynamics simulations. It was found that the hydrogen molecules were completely adsorbed when the pore size was 1 nm, and existed in both adsorbed and free forms when the pore size was 2–6 nm, and the adsorption was in a saturated state, with the absolute adsorption amount keeping constant. Modification of functional groups on the inner side of graphene pores reduces the hydrogen storage capacity, and this effect becomes more and more obvious with decreasing pore size, especially for 1 nm pores. The total adsorption amount of H2 in 1 nm graphene pores was 0.01315 × 10−3 mol/m2, which was 3.8846 times that of graphene oxide pore. The hydrogen adsorption effect on different surfaces is: G > GO(-O-) > GO(-OH) > GO(-O-/OH). The results of this study are helpful to further understand the physical adsorption mechanism of molecular hydrogen on carbonaceous materials.

Exploring Enhanced Hydrolytic Dehydrogenation of Ammonia Borane with Porous Graphene-Supported Platinum Catalysts.

Graphene is a good support for immobilizing catalysts, due to its large theoretical specific surface area and high electric conductivity. Solid chemical converted graphene, in a form with multiple layers, decreases the practical specific surface area. Building pores in graphene can increase specific surface area and provide anchor sites for catalysts. In this study, we have prepared porous graphene (PG) via the process of equilibrium precipitation followed by carbothermal reduction of ZnO. During the equilibrium precipitation process, hydrolyzed N,N-dimethylformamide sluggishly generates hydroxyl groups which transform Zn2+ into amorphous ZnO nanodots anchored on reduced graphene oxide. After carbothermal reduction of zinc oxide, micropores are formed in PG. When the Zn2+ feeding amount is 0.12 mmol, the average size of the Pt nanoparticles on PG in the catalyst is 7.25 nm. The resulting Pt/PG exhibited the highest turnover frequency of 511.6 min-1 for ammonia borane hydrolysis, which is 2.43 times that for Pt on graphene without the addition of Zn2+. Therefore, PG treated via equilibrium precipitation and subsequent carbothermal reduction can serve as an effective support for the catalytic hydrolysis of ammonia borane.

Recent Advancement in Porous Graphene from Synthesis to Properties: Critical Review on Functionalization Chemistry and Applications

AbstractGraphene is the main allotropy of carbon which exhibits properties like super conductivity, high electron transfer, and large surface area. Porous graphene (PG) has unique porous structure and many exposed edges. In 2D graphene pore ranges from several angstroms to nanometers. Similar to 3D graphene, which also has a porous structure, there are four different types: foam, sponge, and graphene hydrogel (GH). Graphene oxide (GO) and reduced graphene oxide (rGO) are used to create PG. This review focuses on various methods of synthesis of PG along with its inherent properties and methods to modify its properties by surface functionalization. Emphasis is also given on the discussion of various techniques that are involved in the PG characterization. This article discusses the formation of hybrids, and composites using PG. Applications and limitations of PG have also been indicated. This review shows an extensive overview of the main principles and the recent synthetic technologies about fabricating various innovative 3D graphene‐based materials. Subsequently, recent progresses in electrochemical energy devices and hydrogen energy generation/storage are explicitly covered. The applications of PG and its composites in the fields such as energy storage, solar units, sensors, supercapacitors, etc. have been discussed The up to date progress for pollutants detection and environmental remediation are also reviewed. Finally, challenges and outlooks in materials development for different applications are suggested.

COF-anchored design of nanoporous graphene membranes for ultrafast and selective organic separation

Nanoporous graphene has attracted extensive attention as a type of disruptive membrane materials for organic separation. However, the fabrication of an ideal graphene membrane with high permeability and selectivity remains challenging due to the inevitable non-selective defects. Here, a strategy based on synergetic effect of graphene membranes and covalent organic framework (COF) nanounits is developed. Atomically thin nanoporous graphene provides high solvent flux and stability. To prevent the leakage from inevitable non-selective pores in graphene without sacrificing flux, porous COF nanounits are directly anchored at the defective sites. The fabricated membranes exhibit record-high solvent flux of 49.81 L m−2 h−1 (1–2 orders of magnitude higher than that of state-of-the-art membranes), and relatively low reverse solute flux of 1.69 g m−2 h−1 in organic solvent forward osmosis (OSFO) process. The strategy we proposed gives dramatic impetus to the development of OSFO and other membrane separation processes.

Tuning Pore Size in Graphene in the Angstrom Regime for Highly Selective Ion-Ion Separation.

Zero-dimensional pores spanning only a few angstroms in size in two-dimensional materials such as graphene are some of the most promising systems for designing ion-ion selective membranes. However, the key challenge in the field is that so far a crack-free macroscopic graphene membrane for ion-ion separation has not been realized. Further, methods to tune the pores in the Å-regime to achieve a large ion-ion selectivity from the graphene pore have not been realized. Herein, we report an Å-scale pore size tuning tool for single layer graphene, which incorporates a high density of ion-ion selective pores between 3.5 and 8.5 Å while minimizing the nonselective pores above 10 Å. These pores impose a strong confinement for ions, which results in extremely high selectivity from centimeter-scale porous graphene between monovalent and bivalent ions and near complete blockage of ions with the hydration diameter, DH, greater than 9.0 Å. The ion diffusion study reveals the presence of an energy barrier corresponding to partial dehydration of ions with the barrier increasing with DH. We observe a reversal of K+/Li+ selectivity at elevated temperature and attribute this to the relative size of the dehydrated ions. These results underscore the promise of porous two-dimensional materials for solute-solute separation when Å-scale pores can be incorporated in a precise manner.

Li-decorated BC3 nanopores: Promising materials for hydrogen storage

In the quest of new absorbent for hydrogen storage, we investigate the capacities of slit pores formed by two BC3 sheets decorated with Li atoms. Their hydrogen storage capacities are determined using density-functional theory in conjunction with a quantum-thermodynamic model that allows to simulate real operating conditions, i.e., finite temperatures and different loading and depletion pressures applied to the adsorbent in the charge-delivery cycles. We show that the capacities of the adsorbed hydrogen phase of Li-decorated BC3 slit pores are larger than those reported recently for graphene and Li-decorated borophene slit pores. On the other hand, the usable volumetric and gravimetric capacities of Li-decorated BC3 slit pores can meet the targets stipulated by the U.S. Department of Energy (DOE) for onboard hydrogen storage at moderate temperatures and loading pressures well below those used in the tanks employed in current technology. In particular, the usable volumetric capacity for pore widths of about 10 Å meets the DOE target at a loading pressure of 6.6 MPa when depleting at ambient pressure. Our results highlight the important role played by the rotational degree of freedom of the H2 molecule in determining the confining potential within the slip pores and their hydrogen storage capacities.

Graphene crown pore for efficient heavy metal ion Removal: Protonated vs. Non-protonated

The rapid progression of industrialization has significantly intensified the contamination of water resources by heavy metal ions, thereby exacerbating the global challenge of water scarcity. Aiming at solving this pressing issue of worldwide freshwater scarcity, nanomaterial and nanotechnology show a pivotal alternative in wastewater treatment. In this study, we construct distinct graphene nanosheets with varying shaped and sized pores (named as graphene crown pores) and assess the protonation of the pore edges to the heavy metal ion removal capacity. Employing molecular dynamics (MD) simulations, we demonstrate that protonated graphene nanopores exhibit exceptional water permeability and outstanding ion rejection rates. Moreover, our free energy calculations confirm that water molecules encounter a lower energy barrier compared to ions when traversing through graphene crown pores. Furthermore, the non-protonated graphene pores allow faster water permeance while compromising the ion rejection, yielding a dissatisfactory performance of metal ion removal. Detailed analysis suggest that the protonated pore endows the pore with a positively charged center, obstructing the passage of heavy metal ions. Therefore, our findings not only propose the protonated graphene crown pores for efficient heavy metal ion removal but also reveal the corresponding molecular mechanism, which is useful for future application of such membranes for heavy metal ion removal.

Selective Photonic Gasification of Strained Oxygen Clusters on Graphene for Tuning Pore Size in the Å Regime.

Controlling the size of single-digit pores, such as those in graphene, with an Å resolution has been challenging due to the limited understanding of pore evolution at the atomic scale. The controlled oxidation of graphene has led to Å-scale pores; however, obtaining a fine control over pore evolution from the pore precursor (i.e., the oxygen cluster) is very attractive. Herein, we introduce a novel "control knob" for gasifying clusters to form pores. We show that the cluster evolves into a core/shell structure composed of an epoxy group surrounding an ether core in a bid to reduce the lattice strain at the cluster core. We then selectively gasified the strained core by exposing it to 3.2 eV of light at room temperature. This allowed for pore formation with improved control compared to thermal gasification. This is because, for the latter, cluster-cluster coalescence via thermally promoted epoxy diffusion cannot be ruled out. Using the oxidation temperature as a control knob, we were able to systematically increase the pore density while maintaining a narrow size distribution. This allowed us to increase H2 permeance as well as H2 selectivity. We further show that these pores could differentiate CH4 from N2, which is considered to be a challenging separation. Dedicated molecular dynamics simulations and potential of mean force calculations revealed that the free energy barrier for CH4 translocation through the pores was lower than that for N2. Overall, this study will inspire research on the controlled manipulation of clusters for improved precision in incorporating Å-scale pores in graphene.

(Digital Presentation) Kinetic Control of Angstrom-Scale Porosity in 2D Lattices for Direct Scalable Synthesis of Atomically Thin Proton Exchange Membranes

Angstrom-scale pores introduced into atomically thin 2D materials offer transformative advances for proton exchange membranes in several energy applications. Here, we show that facile kinetic control of scalable chemical vapor deposition (CVD) can allow for direct formation of angstrom-scale proton-selective pores in monolayer graphene with significant hindrance to even small, hydrated ions (K+ diameter ∼6.6 Å) and gas molecules (H2 kinetic diameter ∼2.9 Å). We demonstrate centimeter-scale Nafion|Graphene|Nafion membranes with proton conductance ∼3.3–3.8 S cm–2 (graphene ∼12.7–24.6 S cm–2) and H+/K+ selectivity ∼6.2–44.2 with liquid electrolytes. The same membranes show proton conductance ∼4.6–4.8 S cm–2 (graphene ∼39.9–57.5 S cm–2) and extremely low H2 crossover ∼1.7 × 10–1 – 2.2 × 10–1 mA cm–2 (∼0.4 V, ∼25 °C) with H2 gas feed. We rationalize our findings via a resistance-based transport model and introduce a stacking approach that leverages combinatorial effects of interdefect distance and interlayer transport to allow for Nafion|Graphene|Graphene|Nafion membranes with H+/K+ selectivity ∼86.1 (at 1 M) and record low H2 crossover current density ∼2.5 × 10–2 mA cm–2, up to ∼90% lower than state-of-the-art ionomer Nafion membranes ∼2.7 × 10–1 mA cm–2 under identical conditions, while still maintaining proton conductance ∼4.2 S cm–2 (graphene stack ∼20.8 S cm–2) comparable to that for Nafion of ∼5.2 S cm–2. Our experimental insights enable functional atomically thin high flux proton exchange membranes with minimal crossover.

A Generalized Nomenclature Scheme for Graphene Pores, Flakes, and Edges, and an Algorithm for Their Generation and Numbering.

In the present study, we generalize our recently proposed nomenclature scheme for porous graphene structures to include graphene flakes and (periodic) edges, i.e., nanographenes and graphene nanoribbons. The proposed nomenclature scheme is a complete scheme that similarly treats all these structures. Beyond this generalization, we study the geometric features of graphene flakes and edges based on ideas from the graph theory, as well as the pore-flake duality. Based on this study, we propose an algorithm for the systematic generation, identification, and numbering of graphene pores, flakes, and edges. The algorithm and the nomenclature scheme can also be used for flakes and edges of similar honeycomb systems.

Molecular dynamics investigation on seawater desalination mechanism driven by external pressure through porous graphene membranes

The seawater desalination through porous graphene membrane is considered as promising candidate technology for water purification, but the desalination mechanism is seldom concerned at nanoscale. In this study, the microstructures of pressure driven seawater desalination based on porous graphene membrane was established, and the desalination performance was studied by means of molecular dynamics simulations. Based on the observed dynamic evolution of the water molecules transportation behaviors and microstructures, the salt rejection and water permeation mechanism were proposed. The effects of graphene pore diameter, external pressure and temperature on the desalination performance were investigated. The results indicate that the water flux can be increased by 67.20% when the external pressure increases from 100 MPa to 200 MPa. Under the external pressure of 300 MPa, when the diameter of graphene pore increased from 1 nm to 2 nm and 3 nm, the number of filtered water molecule is increased by 48.83% and 67.33%, respectively. The filtered water molecules can be increased by 4.06% with the increase of temperature from 300 K to 360 K. The possible desalination mechanism was explored and revealed by us, which is expected to be helpful for efficient seawater desalination.

Carbon Dioxide Capture by Adsorption in a Model Hydroxy-Modified Graphene Pore.

Concerns regarding the environmental impact of increasing levels of anthropogenic carbon dioxide have led to a variety of studies examining solid surfaces for their ability to trap this greenhouse gas (GHG). Atmospheric or post-combustion carbon capture requires an efficient separation of carbon dioxide and nitrogen gas. We used the molecular mechanics MM3 parameter set (previously shown to provide good estimates of molecule-surface binding energies) to calculate theoretical surface binding energies for carbon dioxide ∆E(CO2) and nitrogen ∆E(N2). For efficient separation, differentiation of these two gas-surface adsorption energies is required. Examined structures based on graphene, carbon slit width pore, and carbon nanotube gave ∆E(CO2) to ∆E(N2) ratios of 1.7, 1.8, and 1.9, respectively. To enhance the CO2 adsorption, we developed a model graphene surface pore lined with four hydroxy groups whose orientation allowed them to form hydrogen bonds with the oxygens in CO2. Both the single-layer and double-layer versions of this pore gave significant enhancement in the ability to trap CO2 preferentially to N2. The two-layer version of this pore gave ∆E(CO2) = 73 and ∆E(N2) = 6.8 kJ/mol. The one- and two-layer versions of this novel pore averaged a ∆E(CO2) to ∆E(N2) ratio of 12.

Water transport through a multilayer graphene pore in electric fields: Effect of pore size arrangement

In recent experiments, multilayer graphene sheets can be fabricated through van der Waals assembly, where the pore size could have different distributions and arrangements; however, our understanding on how this affects water transport is still rather poor. In this work, we use molecular dynamics (MD) simulations to study the transport of water through a multilayer graphene pore in electric fields, focusing on the effect of pore size arrangement. We consider the arrangement of two pore sizes, namely S1212 (uniform) and S1122 (concentrated), respectively. Notably, because of different friction environment, the water dynamics exhibit a bifurcation for S1212 and S1122. For example, with the increase in electric field, the water flux and flow both exhibit a monotonous decrease for S1212; while for S1122 the water flux increases monotonously and the water flow displays a minimum behavior. For the change of electric fields and pore length (graphene layer number), S1122 always has a larger water flux, water flow and unidirectional transport efficiency, as well as a smaller translocation time. Consequently, we can conclude that a more concentrated pore size arrangement facilitates the water transport, providing a new direction for the design of high flux nanofluidic devices.

Electronic structure and elasticity of two-dimensional metals of group 10: A DFT study

The discovery of two-dimensional (2D) iron monolayer in graphene pores stimulated experimental and computational material scientists to investigate low-dimensional elemental metals. There have been many advances in their synthesis, stability, and properties in the last few years. Inspired by these advancements, we investigated the electronic structure and elasticity of free-standing monolayers of group 10 elemental metals, viz. Ni, Pd, and Pt. Using density-functional theory (DFT), we explored the energetic, geometric, electronic, and elastic properties of hexagonal, honeycomb, and square lattice structures of each element, in both planar and buckled forms. Among planar configurations, the order of increasing stability is honeycomb, square, and hexagonal. In buckled form, this ordering remains the same for Pt but is reversed for Ni and Pd. Upon geometrical optimization, the extent of buckling for Pt was found to be small compared to Ni and Pd. The effect of buckling on the electronic structure was further scrutinized through the projected density of states, and it was found that highly buckled configurations derive their of states from 3D bulk, which highlights the correlation between buckled configurations and 3D bulk. For Pt in buckled square and honeycomb lattices, the density of states correlates more closely to their 2D monolayers. Regarding elasticity, the in-plane elastic constants indicate that all planar and buckled square lattices are unstable.