Stable Adsorption Site Research Articles

Metal single-atom interaction with graphitic C3N4 surface based on density functional theory calculations and linear regression analysis

This paper discusses the adsorption of metal single-atoms (SAs) on graphitic C3N4 (gCN) multilayered surface models based on density functional theory (DFT) calculations. We systematically searched stable adsorption sites on gCN and showed that the cavity site is preferred for metal SAs. We also discussed the usefulness of several descriptors, such as the distance between the SA and gCN, charge donation (electron transfer), and atomic radius, for evaluating the SA adsorption energy, based on the linear regression method. In addition, the most stable adsorption energy for fifth- and sixth-row metals can be predicted using only the “group” descriptor of the periodic table. The group descriptor is closely related to the atomic radius, and hence the stability of fifth- and sixth-row metals is determined from the fit between the SA radius and the gCN cavity size. The study findings facilitate the development of various metal-dopant techniques for gCN-based applications.

Machine Learning‐Driven Selection of Two‐Dimensional Carbon‐Based Supports for Dual‐Atom Catalysts in CO2 Electroreduction

AbstractThe electrocatalytic reduction of carbon dioxide by metal catalysts featuring dual‐atomic active sites, supported on two‐dimensional carbon‐nitrogen materials, holds promise for enhanced efficiency. The potential synergy between various support materials and transition metal compositions in influencing reaction performance has been recognized. However, systematic studies on the selection of optimal support materials remain limited, primarily due to the intricate structure of dual‐atom catalysts generating a variety of potential adsorption sites. Incorporating the influence of support materials further amplifies computational challenges, doubling the already substantial calculation requirements. This study addresses this challenge by introducing a machine learning approach to expedite the identification of the most stable intermediate adsorption sites and simultaneous prediction of adsorption energy. This innovative method significantly reduces computational costs, enabling the simultaneous consideration of active sites and support materials. We explore the use of both graphene‐like (g−)C2N and g‐C9N4 materials, revealing their main distinction in the adsorption capacity for the intermediate *CHO. This variation is attributed to the different C : N ratios influencing support for the active site through distinct charge transfer conditions. Our findings offer valuable insights for the design and optimization of dual‐atom catalysts.

First‐Principle Calculation of the Hydrogen Adsorption and Diffusion Characteristics at an Ni3Al/Ni Interface

ABSTRACTThe occurrence of hydrogen embrittlement often leads to significant fracturing in materials. Thus, a comprehensive understanding of the interactions of hydrogen and its effects on material properties is essential. In this study, first‐principle calculations based on density functional theory are conducted to investigate the adsorption and diffusion characteristics of hydrogen at the Ni/Ni3Al(γ/γ') interface of a Ni‐based single‐crystal superalloy. The results show that hydrogen can stably adsorb onto the γ/γ′ interface, nearby octahedral interstitial sites, and tetrahedral interstitial sites in the γ‐phase. Analysis of the density of states and charge density confirms that the hydrogen atoms formed covalent bonds and ionic bonds with nearby Al atoms. A transition state structure search based on linear synchronous transit (LST) and quadratic synchronous transit (QST) models is utilized to calculate the diffusion paths and energy barriers of the hydrogen atoms between the stable adsorption sites near the interface. In addition, the permeation characteristics of hydrogen atoms at the interface are analyzed. Furthermore, it is confirmed that hydrogen atoms entering the matrix from the interface preferentially occupy the positions of the regular octahedral interstitial sites, diffuse towards adjacent regular 6Ni octahedral interstitial sites through the inclined octahedral interstitial sites between the atomic layers, and converge at the interface.

Research on Residual Gas Adsorption on Surface of Hexagonal Boron Nitride-Based Memristor.

As a promising nonvolatile memory device with two ends, the memristor has received extensive attention for its industrial manufacture. Density functional theory was used to analyze the adsorption properties of residual gas on hexagonal boron nitride (h-BN)-based memristor model surfaces with Stone-Wales-5577 grain boundary defects [h-BN(SW)]. First, by calculating the adsorption energy, geometric parameters, and charge transfer, we identified the most stable adsorption sites for hydrogen atoms (H-TB1) and H2 molecules (H2-TN2). We observed a tendency toward chemisorption for hydrogen atoms and physical adsorption for H2 molecules at these sites. Furthermore, two coadsorption configurations were formed by introducing H2 molecules and hydrogen atoms into single adsorption configurations: namely H-TB1_H2-TN1TN2 and H2-TN2_H-TB1TN1TN3. In the case of hydrogen-based configuration, there is weak dissociation of the H2 molecule, which does not facilitate hydrogen atom adsorption. However, adjacent hydrogen atoms tend to form stable dimers, while excess hydrogen atoms have a tendency to weakly chemisorb in the case of H2-based configuration. The pristine h-BN surface is more favorable for hydrogen atom migration compared to the h-BN(SW) surface due to its higher adsorption energy. On the h-BN(SW) surface, hydrogen atoms tend to migrate inward from the center of adjacent heptagonal boron nitride rings while coadsorption has a minimal impact on their vertical migration as well as that of H2 molecules. This work provides theoretical insights into the H/H2 trace gas interaction during h-BN wafer-level fabrication for memristor devices.

Tailoring local electron density and molecular oxygen activation behavior via potassium/halogen co-tuned graphitic carbon nitride for enhanced photocatalytic activity

Graphite carbon nitride (g-C3N4) is a promising photocatalyst,but its inadequate reactive sites, weak visible light responsiveness, and sluggish separation of photogenerated carriers hamperthe improvement of photodegradation efficiency. In this work, potassium (K) and halogen atoms co-modified g-C3N4 photocatalysts (CN-KX, X = F, Cl, Br, I) were constructed to adjust the electrical and band structure for enhanced generation of reactive oxygen species. Through an integration of theoretical calculation and experimental exploration, the doping sites of halogen atoms as well as the evolution of crystal, band, and electronic structures were investigated. The results show that a covalent bond is formed between the F atom and the C atom, substitution of the N atom occurs with a Cl atom, and doping of Br, I, or K atoms takes place at the interstitial site. CN-KX photocatalysts exhibits lower band gap, faster photogenerated electron migration, and enhanced photocatalytic activity. Specifically, the CN-KI photocatalyst exhibits the highest photodegradation efficiency because of its smaller interplanar spacing, formation of the midgap state, and adjustable local electron density. Equally, the doping of I atom not only provides a stable adsorption site for oxygen (O2) but also facilitates electron transfer, promoting the production of superoxide radicals (O2−) and contributing to the process of photodegradation.

First principles study of hydrogen adsorption on the surface of PdO(101)

Liquid hydrogen storage equipment is insulated using high-vacuum multi-layer insulation. This insulation is manufactured from materials that emit hydrogen gas, which degrades the insulating properties. Palladium oxide is widely used in liquid hydrogen storage as an effective hydrogen absorber. This study investigates the adsorption principle of H2 molecules on the surface of PdO(101) crystals. The mechanism of hydrogen adsorption on the PdO(101) surface was investigated by analyzing the adsorption energy, stable adsorption configuration, and electronic structure of the H2/PdO(101) system. The dissociative chemisorption of hydrogen on the PdO (101) surface has been investigated using temperature-programmed desorption (TPD) and density functional theory (DFT) calculations. It is determined that greater than 90% of the hydrogen dissociation occurs at temperatures below ∼100K. The dissociative chemisorption of hydrogen on the PdO(101) surface was found to occur at temperatures below ∼100K. The majority of the dissociated hydrogen reacts and produces water on the surface during TPD, which desorbs above ∼300K. The results indicate that Pdcus is the most stable adsorption site for H2 on the PdO(101) surface, with an adsorption energy of −0.56 eV, resulting in weak chemisorption. Once the activation energy is reached, H2 and Pdcus form a stable structure. The movement of H atoms between Pdcus sites generates a negative heat of reaction. The adsorption energy of H atoms at the Ocus site (−3.26 eV) is higher than that at the Pdcus site (−3.21 eV). Hydroxylated PdO(101) promotes water production. The combination of H atoms and hydroxides to produce water overcomes the potential barrier of 0.69 eV, resulting in the production of Pd and H2O.

Enhanced ammonia adsorption-desorption properties of synthesized zeolite-carbon composite with the effect of Si/Al ratio

Effective ammonia (NH3) adsorbent is crucial for removing undecomposed NH3 residue after splitting into N2 and H2 fuel. In this study, a zeolite-activated carbon (AC) hybrid was successfully synthesized with a trace AC amount and different Si/Al ratios via hydrothermal method. The NH3 adsorption–desorption properties and mechanisms were investigated through two major activity tests, employing high pressure adsorption isotherm analyzer and breakthrough set up. Incorporating AC at 1 wt%, effectively shortened the regeneration period of the pure zeolite by ∼50 % due to the AC’s pore-widening effect on zeolite network, reducing the trapping of adsorbed NH3 in the zeolite pores. Interestingly, an optimum Si/Al ratio of 1.6 led to the highest specific surface area of 977.57 m2/g by the formation of zeolite mixture with coexisting NaX (faujasite zeolite with high Al atoms per cell) and NaY (higher crystalline faujasite zeolite with low Al atoms per cell). These improved structural characteristics consequently exhibited the highest NH3 (99.9995 %) storage capacity of 15.6 mmol/g at a partial pressure of 300 kPa in isotherm analysis at 25 °C. Besides, the initial breakthrough adsorption capacity for dilute NH3 (5%/N2 balance) under atmospheric conditions reached 8.9 mmol/g, accurately equivalent to isotherm analysis result at 5 kPa. This reproducibility of consistent adsorption uptake within low pressure region in both tests was credited to the compositional presence of both acidic and alkaline surface functionalities in the optimum zeolite-AC hybrid as stable NH3 adsorption sites. These active sites also provided a uniform dynamic adsorption capacity of ∼4 mmol/g throughout 15 cycles. Conclusively, this work highlighted the importance of zeolite composition and AC-incorporated proportion for the H2 purification aspect.

Adsorption mechanisms of heavy metal atoms As, Pb, and Zn on thermally activated palygorskite Si–O/Mg–O (200) surfaces: A first-principles calculations

Heavy metal pollution on air, water, and soil is an issue of increasing global concern. Adsorption is widely recognized as one of the most effective methods for removing heavy metal pollution. The adsorption mechanisms of As (Arsenic), Pb (Lead), and Zn (Zinc) atoms on thermally activated palygorskite Si–O (200) and Mg–O (200) surfaces were investigated using first-principles calculations based on DFT. The coverage dependence of the adsorption configurations and energies on the most stable adsorption sites was also analyzed. The bridge site was found to be the most stable adsorption site for As and Pb on the Si–O (200) surface, while the adsorption energy of Zn was ＜ 0.1 eV on the surface. The adsorption capacity order of the surface was As > Pb ≫ Zn. On the Mg–O (200) surface, the hollow site was the most stable site for three heavy metal atoms. The adsorption energies of them gradually decreased with increasing coverage, thus indicating the lower stability of surface adsorption due to the repulsion of neighboring heavy metal atoms. The adsorption capacity of the Mg–O (200) surface followed the order of As > Pb > Zn. Further exploration was performed on the changes in structure and electronic properties within the adsorption process by studying the lattice relaxation, Bader charge, and electronic density of states (DOS) of the thermally activated palygorskite (200)/heavy metal atoms system.

Twin graphene as an anode material for potassium‐ion battery: A first principle study

AbstractUsing density functional theory, we have investigated the usage of twin graphene as an anode material for potassium‐ion batteries (KIBs). Twin graphene demonstrates excellent structural and cycling stability, with minimal changes in lattice parameters and negative cohesive energy during K charge/discharge cycles. Notably, the host material (twin graphene) offers multiple stable adsorption sites for potassium ions. We even observed that the pristine twin graphene, which is a semiconductor, consequently becomes metallic upon potassium adsorption. Twin graphene provides a high theoretical capacity of 495.84 mAh/g, along with low diffusion barrier of 0.290 V for K diffusion. Furthermore, the high electrical conductivity and low open‐circuit voltage of the chosen host will definitely enhance its performance as a KIB material. The structural integrity of twin graphene is also retained with the adsorption of potassium ion, as checked through ab initio molecular dynamics simulation. These findings suggest that twin graphene may be considered as a promising anode material for KIBs.

Hydrogen evolution descriptors of 55-atom PtNi nanoclusters and interaction with graphite

Density functional simulations have been performed for Pt n Ni 55−n clusters ( n=0,12,20,28,42,55 ) to investigate their catalytic properties for the hydrogen evolution reaction (HER). Starting from the icosahedral Pt12Ni43 , hydrogen adsorption energetics and electronic d-band descriptors indicate HER activity comparable to that of pure Pt55 (distorted reduced core structure). The PtNi clusters accommodate a large number of adsorbed hydrogen before reaching a saturated coverage, corresponding to 3–4 H atoms per icosahedron facet (in total ∼70–80). The differential adsorption free energies are well within the window of |ΔGH|<0.1 eV which is considered optimal for HER. The electronic descriptors show similarities with the platinum d-band, although the uncovered PtNi clusters are magnetic. Increasing hydrogen coverage suppresses magnetism and depletes electron density, resulting in expansion of the PtNi clusters. For a single H atom, the adsorption free energy varies between −0.32 ( Pt12Ni43 ) and −0.59 eV ( Pt55 ). The most stable adsorption site is Pt–Pt bridge for Pt-rich compositions and a hollow site surrounded by three Ni for Pt-poor compositions. A hydrogen molecule dissociates spontaneously on the Pt-rich clusters. The above HER activity predictions can be extended to PtNi on carbon support as the interaction with a graphite model structure (w/o vacancy defect) results in minor changes in the cluster properties only. The cluster-surface interaction is the strongest for Pt55 due to its large facing facet and associated van der Waals forces.

First-principles study of adsorption, dissociation, and diffusion of hydrogen on α-U (110) surface

According to the equilibrium crystal shape of α-U, the surface of α-U (110) is more stable and has a larger area fraction than α-U (001). Therefore, the adsorption, dissociation, and diffusion behaviors of H atoms and H2 molecules on the α-U (110) surface were systematically studied by first-principles calculations. The results show that there are only two stable adsorption sites for the H atom: the surface short-bridge site (SB1) and the subsurface short-bridge site (SB2). The adsorption of H2 molecules is divided into chemical adsorption of dissociated H2 molecules and physical adsorption of undissociated H2 molecules, and the LB2-ParL adsorption configuration is the most stable adsorption configuration for H2 molecule adsorption, with an adsorption energy of −0.250 eV. The work function and charge transfer show that adsorption of the H atom or H2 molecule leads to an increase in the work function value of the α-U (110) surface, which enhances the electronic stability of the α-U (110) surface. The projected density of states shows that when the H atom or H2 molecule is close to the α-U (110) surface, the 1s orbital electrons of the H atom will hybridize with the 5f/6d orbital electrons of the nearby surface and subsurface U atoms, and new hybridized orbital peaks appear near the −4.5 eV or −7.3 eV energy level. The climbing image nudged elastic band study shows that the surface free H atoms are very easy to diffuse between the surface short-bridge sites and the subsurface short-bridge sites but the diffusion between the short-bridge site and the triangular center site is extremely difficult.

Enhanced adsorption dynamics and thermal stability of radioactive Sr(II) by lamellar Nb-doped sodium vanadosilicate via self-assembly and conditional natroxalate intercalation

To promote the environmentally friendly and sustainable development of nuclear energy, it is imperative to address the treatment of wastewater generated by the nuclear industry. This necessitates the enhancement of fission product reclamation efficiency post-treatment. This study aims to combine defect control and confined self-assembly strategies for the precise design of interlayer spacing (14.6 Å to 15.1 Å), leading to the fabrication of conditional natroxalate-functionalized vanadosilicate, and its potential application in the efficient adsorption and reclamation of 90Sr. Na0.03Natroxalate2.47Si1.44Nb0.08V1.92O5·1.2 H2O (Nb4-NxSiVO), with a layer spacing of 14.9 Å, exhibits the highest Sr(II) adsorption capacity (248.76 mg/g), enabling effective separation with Cs+. The natroxalate embedded within the confined interlayers demonstrates excellent stability, offering rapid (within 10 min) and stable adsorption sites for Sr(II). Furthermore, Nb4-NxSiVO exhibits a wide band gap and exceptional thermal stability before and after adsorption, rendering hard desorption of 90Sr. The findings highlight the potential of Nb4-NxSiVO as a promising adsorbent for rapid and selective purification of 90Sr-containing wastewater and further application in nuclear batteries.

A first principle study of the heterogeneous catalysis mechanism of NaCl/KCl powder in suppressing combustion

Studies have shown that alkali metal ultrafine water mist additives, such as NaCl and KCl, are highly effective in inhibiting explosion and combustion. In order to further study the heterogeneous catalytic inhibition of NaCl and KCl, the 100 most stable surfaces of NaCl and KCl were selected as the research objects. Three typical free radicals (H, O, OH) were selected as surface adsorbents with different coverages, and the most stable adsorption sites and configurations were located. The NEB method was used to calculate the minimum energy paths of H and O recombination on two surfaces. The molecular dynamics of two surface combustion radicals were simulated by the AIMD method. The results indicated that NaCl and KCl have strong adsorption capacity for the O free radical, while the two surfaces have weaker adsorption capacity for the H free radical; NaCl and KCl, two catalytic active substances, which can eliminate H radicals through the continuous adsorption of H free radical to generate H2, and H radical is inactivated. The catalytic fire-extinguishing effect by eliminating O free radical is weak. Molecular dynamics calculations on the two surfaces revealed that Cl atoms precipitate differently under the adsorption of various radicals.

Adsorption of potassium atoms on twin T-graphene and twin-graphene surfaces for K-ion batteries

With the development of potassium-ion (K-ion) batteries, the search for two-dimensional materials with potassium storage potential has become a research hotspot. Twin T-graphene (TTG) and twin-graphene (TG) were studied as anode materials for K-ion batteries in terms of their adsorption energies, electronic structures, theoretical capacitances, diffusion barriers, and open circuit voltages (OCV) using first-principles calculations. Seven different adsorption sites of individual K atoms on TTG and TG were investigated. The most stable adsorption sites for TTG and TG were the H2 and B sites, respectively. After K atom adsorption, both semiconducting TTG and TG transform into metals, which facilitates K-ion diffusion and migration within the anode material. The K atoms were physically adsorbed on the TTG and TG surfaces, and the K adsorbed by TG was more stable than its TTG counterpart. Both TTG and TG could accommodate up to two layers of K atoms, with a maximum theoretical capacity of 372.22 and 496.30 mA·h/g, respectively. The average OCVs of TTG and TG were 1.12 and 1.58 V, while their diffusion barriers were 0.24 and 0.30 V, respectively. Therefore, TG has better theoretical capacity than TTG, while TTG excels in average OCV and diffusion barrier performance. This study underscores the broad potential applications of both TTG and TG as new energy materials for potassium storage.

A C21Ge two-dimensional material with high sensitivity and strong adsorption capacity for CO

Density functional theory (DFT) calculations were employed to investigate the adsorption of a single CO molecule on C21Ge (named due to the presence of 21 carbon atoms and 1 germanium atom in its structure). The study involved the determination of the most stable geometric structures, adsorption energies, adsorption heights, and density of states for the system, exploring the interactions between the adsorbed CO molecule and the substrate. The results revealed a high degree of CO adsorption on C21Ge, with adsorption energies of −1.34 eV and −1.33 eV for C atoms near the adsorption site and O atoms near the adsorption site, respectively. The adsorption distances were determined to be 2.89 Å and 3.04 Å, with the most stable adsorption sites identified as H3 and B3. The adsorption strength was slightly higher when C atoms were in proximity compared to O atoms. The high degree of hybridization between the density of states orbitals indicated strong interactions between the CO molecule and C21Ge, emphasizing the pronounced adsorption capability of C21Ge for CO.

Insights into the adsorption and decomposition mechanisms of tar typical model compounds (benzene, toluene and phenol) on Ni(111) surface by DFT calculations

Studying the adsorption and decomposition of tar-typical model compounds on nickel surfaces is necessary to guide catalyst design. This study investigates the adsorption and decomposition mechanisms of three typical tar model compounds (benzene-benzene ring without branched chain, toluene-benzene ring with methyl group and phenol-benzene ring with hydroxyl group) on the Ni(111) surface using density functional theory calculations. The results showed that the most stable adsorption site was Bridge0 for benzene and Bridge0-F for toluene and phenol. The adsorption energies were −0.89 eV, −0.76 eV and −0.71 eV, respectively. During decomposition, benzene will first be dehydrogenated (energy barrier of 1.57 eV) and the benzene ring will be opened after the removal of the first H atom (2.10 eV). The rate-limiting step in benzene decomposition is the first dehydrogenation step (1.57 eV). Toluene decomposes like phenol by dehydrogenating functional groups before breaking the benzene ring. The rate-limiting step in the decomposition of toluene is the ring opening of the benzene ring (1.67 eV). The dehydrogenation of the benzene ring is the rate-limiting step in the decomposition of phenol (1.74 eV). This occurs after the removal of the hydrogen atom from the hydroxyl group.

A theoretical investigation of water adsorption on the compressed (001) surface of kaolinite under pressure

The interaction of kaolinite and water has been extensively investigated by scholars in geomechanics and high-pressure physics fields. As well known, the effects of pressure on the adsorption capacity of clay mineral cannot be ignored. In the present paper, the adsorption behaviors of water molecules with different coverage (0 ≤ Θ ≤ 1 ML) on the kaolinite (001) surface under the pressure range of 0–10 GPa were examined using density functional theory (DFT). The atomic structure of kaolinite has undergone phase transitions under high pressure. The transition pressures of kaolinite occurred at 4.93 GPa (kaolinite-I → kaolinite-II) and 8.23 GPa (kaolinite-II → kaolinite-III), respectively. The results revealed that the hollow sites of kaolinite-Ⅰ, Ⅱ, and Ⅲ (001) surface were the most stable adsorption sites for water molecules at different coverages. The order of adsorption capability for three phases kaolinite was kaolinite-Ⅰ > kaolinite-Ⅱ > kaolinite-Ⅲ. In the pressure range of 0∼10 GPa, the adsorption energies of water molecules on the three phases of kaolinite (001) surfaces increased with increasing coverage (0 ≤ Θ < 1/2 ML) and then decreased with increasing coverage (1/2 < Θ ≤ 1 ML). For three phases kaolinite, the adsorption energies decreased with increasing pressure at 1/16 and 1/4 ML, while the changes of adsorption energies at other coverages with increasing pressure didn't exhibit obvious consistent regularity. Further exploration was performed on the structure and electronic properties change within the adsorption process by studying the lattice relaxation, and electronic density of states (DOS) of the adsorption system of (001) surface and water molecules.

Potassium and chlorine co-tuned graphitic carbon nitride for organic pollutants photodegradation: Revealing the effects of cyano groups on O2 evolution

The insufficient active sites and sluggish photogenerated electron migration are hindered the photocatalytic activity of g-C3N4. Herein, we successfully synthesized a K and Cl co-tuned g-C3N4, with cyano groups incorporating (expressed as CN-KCl). The optoelectronic and physicochemical properties of the samples were comprehensively investigated using a combination of characterization techniques and DFT calculations. The results demonstrated that Cl atom replaced sp2-hybridized nitrogen atom, while K atom was doped at the interstitial site. With the synergistic effect of K/Cl atoms, the transfer of photogenerated electrons across layers and lamellae was enhanced. Additionally, the cyano groups not only acted as the most stable adsorption sites for O2, but also served as charge transfer bridge between catalysts and O2, enhancing the activation of O2. This ultimately led to an improvement in the generation of superoxide radicals and contributed to the enhanced photocatalytic activity of CN-KCl.

Laterally Resolved Free Energy Profiles and Vibrational Spectra of Chemisorbed H Atoms on Pt(111).

A scheme to compute laterally resolved free energy surfaces and spectral signatures of specifically adsorbed ions on electrode surfaces from their ab initio molecular dynamics (AIMD) trajectories is proposed. Considering H-covered Pt(111) electrodes, both in contact with water and vacuum and for various H coverages, we systematically explore the impact of explicit water and H-coverage on site occupancy, providing direct insight into the proportion of underpotential and overpotential deposited hydrogen adsorbates. Extending this approach further, we can obtain laterally resolved vibrational spectra of the Pt-H stretch modes. We discuss how the difference between the free energy basins of the on-top and fcc-hollow adsorption sites explains the features of the experimentally observed spectral fingerprints in this system. These fingerprints do not contain only information about the stable and metastable adsorption sites but also about intermediate short-lived adsorbate configurations. Our results also show that for these properties chemisorbed H2O acts as a spectator and does not qualitatively influence the relative stabilities of the adsorption sites and their spectral fingerprints.

Adsorption ability of Ga5N10 nanomaterial for removing metal ions contamination from drinking water by DFT

AbstractThe electronic, magnetic, and thermodynamic properties of alkali/alkaline earth metal ion‐adsorbed gallium nitride nanocage (Ga5N10_NC) have been investigated using density functional theory. The results denote that alkali/alkaline earth‐metal ion‐adsorbed Ga5N10_NC systems are stable compounds, with the most stable adsorption site being the center of the cage ring. The partial density of states (PDOS) can estimate a certain charge assembly between Li+, Na+, K+/ Be2+, Mg2+, Ca2+ and Ga5N10_NC which indicate the complex dominant of metallic features as: Ca2+ &gt; Mg2+ &gt; Be2+ &gt;&gt; K+ &gt; Na+ &gt; Li+. For confirmation of magnetic‐alignment of Ga5N10_NC, monovalent (M+) and divalent (M2+) metal ions were added to the sample to measure the effects of metals on the magnetic‐alignment properties of Ga5N10_NC. Furthermore, the reported results of NMR spectroscopy have exhibited that both M+ and M2+ can be optimized to achieve optimal alignment of nanocage in the presence of an applied magnetic field; however, chemical shift anisotropy spans for Ca2+– and Mg2+–containing samples is due to Ca2+ and Mg2+ ions binding to Ga5N10_NC. Regarding IR spectroscopy, Li+@ Ga5N10_NC and Be2+@ Ga5N10_NC with more electronegativity appear the most fluctuations through adsorption process. Moreover, based on NQR analysis, Ca2+ has shown a different graph of electric potential during trapping in Ga5N10_NC compared to other metal cations. Based on the results of amounts in this research, the selectivity of metal ion adsorption by gallium nitride nanocage (ion sensor) has been approved as: K+&gt;Na+&gt; Li+ in alkali metals and Ca2+&gt;Mg2+&gt; Be2+ in alkaline earth metals.