Alkali Metal Adsorption Research Articles

Effect of biaxial tensile-compressive deformation on the optoelectronic properties of monolayers of MoTe2 with adsorbed alkali metals X (X = Li, Na, K, Rb, Cs): a first principles

Based on a first-principles approach, the effects of tensile-compression deformation on the structural stability, electronic structure, and optical properties of monolayers of MoTe2 adsorbed with alkali metal atoms X (X = Li, Na, K, Rb or Cs) were calculated. It was found that the structural stability of the MoTe2 monolayer after adsorption of Li atoms was the most stable, with the smallest adsorption and formation energies and the smallest adsorption height. The movement of the Fermi energy toward the conduction band makes the system an n-type semiconductor. Subsequently, the adsorbed Li-MoTe2 monolayers were selected for tensile-compressive deformation, and with the increase of tensile deformation, the band gap decreased to zero at 10% deformation and exhibited metallic properties. As compressive deformation grows, the band gap shifts from direct to indirect, and metallic characteristics emerge when deformation approaches −10%. The Te-s and Te-p orbital electrons near the Fermi energy level and Mo-d orbitals make the main contribution to the adsorbed alkali metal molybdenum ditelluride system. In terms of optical characteristics, the MoTe2 system after alkali metal adsorption deformation is blue-shifted/ red-shifted at the absorption/reflection peak. These discoveries may help to broaden the possible applications of MoTe2 in low-dimensional electron-emitting devices.

Electronic structure and optical properties of alkali metal X (X=Li, Na, K, Rb, Cs) adsorbed in the Te vacancy-deficient molybdenum ditelluride system: A first-principles study

In the framework of density functional theory, based on first principles, the plane wave pseudopotential technique was utilized to investigate the electrical and optical properties of MoTe2 adjusted by alkali metal X adsorption on Te vacancy defects (X[Formula: see text]=[Formula: see text]Li, Na, K, Rb, Cs). The adsorption of alkali metals on Te vacancy-deficient MoTe2 monolayers has been computationally analyzed. Charge transfer, electronic structure, and optical properties of alkali metal adsorption were systematically studied. It is shown that the MoTe2 bandgap is significantly reduced under Te vacancies. Te vacancies are frequently active sites in TMDs materials. With the adsorption of alkali metal atoms X (X = Li, Na, K, Rb, Cs) in the Te vacancy MoTe2 system, Li atoms have the most substantial geometrical deformation and the minor adsorption energy and can improve the adsorption properties more effectively. The MoTe2 system undergoes a change from semiconductor to metal after adsorption. Regarding optical properties, firm absorption and reflection peaks appeared, and a blueshift phenomenon was observed in the mountains. It is expected that these discoveries are likely to guide the use of molybdenum ditelluride in optoelectronics.

Electrochemical properties of endohedral halide (F−, Cl− and Br−) encapsulated Mg12O12 nanocage for metal-ion batteries

Metal-ion batteries (MIBs) offer great potential for energy storage applications due to their advantageous features such as high energy density and environmental friendliness. Nevertheless, there is a need to investigate electrode materials that possess attributes like substantial capacity, rapid charge and discharge capabilities, stable performance over numerous cycles, and cost-effectiveness. In this context, the effectiveness of pristine and halide (F−, Cl− and Br−) encapsulated Mg12O12 nanocages are systematically examined and employed as anode materials for metal-ion batteries. Using dispersion corrected density functional theory (DFT-D3), the electrochemical performance of the nanocages in the presence and absence of halide were investigated. The oxygen atom of Mg12O12 nanocages prefers to adsorb on M/M+ (M = Li, Na, and K). The results show that, on comparison to neutral metal, cationic metal have stronger interaction for both pristine and halide encapsulated nanocages. The computed Gibbs free energy of the cell (ΔGcell) and cell voltage (Vcell) of pristine Mg12O12 adsorption of alkali metals for MIBs are found to be in the range of −13.18 to −38.91 kcal/mol and 0.57 to 1.69 V respectively. Endohedral encapsulation of the halide into the nanocages significantly increased the Gibbs free energy, which subsequently enhanced the cell voltage of the nanocages. The findings imply that Mg12O12 nanocage with halide encapsulation acts as an effective anode material for MIBs with profound performance. The outcomes of this investigation pave the way for the development of novel approaches in designing both pristine and halide (F−, Cl−, and Br−) encapsulated Mg12O12 nanocages as anodes, thereby facilitating their practical utilization in metal-ion batteries.

(Invited) Probing the Specific Adsorption of Alkali Metal Cations on Au Electrodes Under CO2 Reduction

Electrolyte engineering has recently been recognized as an integral component in the design of electrode/electrolyte interfaces for electrocatalysis. In particular, alkali metal cations of the supporting electrolyte are known to influence electrocatalytic processes. A better understanding of these cation effects requires methods capable of probing the distribution of alkali metal cations in the electrochemical double layer under reaction conditions. However, the scarcity of experimental technique capable of probing alkali metal cations greatly hinders further advances in leveraging cation effects in electrolyte engineering. In this talk, we will discuss our novel spectroscopic approach for quantifying the surface coverage of specifically adsorbed alkali metal cations, that is, the cations that are in direct contact with the electrode and therefore most likely to influence electrocatalysis. The technique is based on the use of an organic cation, tetramethylammonium (methyl4N+), as a vibrational probe of the electrode/electrolyte interface in the presence of alkali metal cations. We will discuss how we use this approach to characterize the adsorption of alkali metal cation during CO2-to-CO conversion.

Surface valence transition in SmS by alkali metal adsorption

The electronic structure changes of SmS surfaces under potassium (K) doping are elucidated using synchrotron-based core-level photoelectron spectroscopy and angle-resolved photoelectron spectroscopy (ARPES). The Sm core-level and ARPES spectra indicate that the Sm mean valence of the surface increased from the nearly divalent to trivalent states, with increasing K deposition. Carrier-induced valence transition (CIVT) from Sm$^{2+}$ to Sm$^{3+}$ exhibits a behavior opposite to that under conventional electron doping. Excess electrons are trapped by isolated excitons, which is inconsistent with the phase transition from the black insulator with Sm$^{2+}$ to the gold metal with Sm$^{3+}$ under pressure. This CIVT helps to clarify the pressure-induced black-to-golden phase transition in this material, which originates from the Mott transition of excitons.

Effect of alkali metal adsorption over pristine Ga2STe janus monolayer in enhancing the visible region absorption

Density function theory calculations are used to examine the optical characteristics and electronic structure of Ga2STe Janus monolayer and alkali metal (Li, Na, K, Cs, Rb) adsorbed Ga2STe/Li, Ga2STe/Na, Ga2STe/K, Ga2STe/Cs, and Ga2STe/Rb structures. It is found from the results that pristine Ga2STe Janus monolayer has high absorption (∼13 × 104 cm −1) in the visible region range (∼630–780 nm). However, on adsorption of alkali metals, the absorption increases with wavelength and shifts toward the red region of the spectrum, which is also called redshift. Superior absorption is seen in the entire visible range (∼580–790 nm) for all alkali metal doped structures in comparison with pristine Ga2STe monolayer. Superior absorption in the visible range is required in optoelectronics applications and photovoltaic absorbers. Refractive index and dielectric function of alkali metal doped structures as a function of energy were also considered and were found absorption peaks are in consistent with dielectric function and refractive index values. Large absorption peaks were observed in the entire visible region for all metal adsorbed structures in comparison with pristine monolayer, because of which the proposed structures can be useful for optoelectronic applications.

Boron-doped g-CN monolayer as a promising anode for Na/K-ion batteries

Graphitic carbon nitride (CxNy) has a two-dimensional structure similar to N-doped graphene, which is nitrogen-rich and contains porous defect sites that can serve as atomic storage sites for alkali metals. Compared with C3N4, the most widely reported carbon nitride family, g-CN is structurally stable without graphitic nitrogen. However, the adsorption energy of Li/Na/K in the pore size is too negative (-2.60/-2.99/-3.11 eV) to be desorbed, and the high diffusion barrier of Li/Na/K ion (2.94/3.11/2.43 eV) implies the low charge/discharge rate for metal-ion batteries. Here, we showed that doping B atoms into the pore sites of g-CN (BC3N3) possess some advantages for application in batteries. Specifically, the BC3N3 monolayer has excellent stability, with moderate adsorption ability for Na/K (-0.54/-0.98 eV) and a much lower diffusion barrier of ion (0.73/0.35 eV). BC3N3 shows excellent theoretical specific capacity (603.30/904.95 mAh/g) and low average open-circuit voltage as an anode material for Na/K-ion batteries. Moreover, under a small amount of alkali metal adsorption, BC3N3 exhibits metallic properties and the electrical conductivity of BC3N3 is improved. These favorable properties indicate that the B-doped g-CN monolayer is a promising anode material for Na/K ion batteries and this approach can be extended to other porous carbon-nitrogen structures.

Computational Studies of Super-B as Anodes for AM (Li, Na, and K) Ion Batteries

Energy storage systems have recently become the focus of current research for mankind’s future. This study, as per the features of super-B reported recently, is being explored as an anode material in alkali metal (Li, Na, and K) ion batteries. After adsorption of AM (Li, Na, and K) concentration, the metallic behavior of the super-B remains preserved even at the maximum level. The hollow site (H) appeared as a favorable site among all studied sites for adsorption metal-ion on super-B. Alkali metals adsorption on super-B yielded maximal theoretical capacities of 3718 mhAg−1. The open-circuit voltage (OCV) was found 0.35, 0.81 and 1.39 V for AM (Li, Na, and K) decorated super-B. Furthermore, the lower diffusion barrier was calculated for Li (0.14 eV) and K (0.44 eV) along with the H-T-H, while 0.16 eV for Na along with the H-B-H site. The lower OCV, ultra-fast diffusion barrier, and high specific theoretical capacity show that this newly discovered super-B is a promising candidate to be utilized as an anode material in metal-ion batteries.

Effect of high alumina-based solid waste on efflorescence behavior of alkali-activated steel slag

• Preparation of high strength alkali-activated materials by steel slag coupled with SFCC catalyst. • Addition of SFCC catalyst solves the efflorescence of alkali-activated steel slag materials. • The gel composition under different ratios of SFCC catalyst and steel slag are analyzed. In this paper, the influences of efflorescence on the property of alkali-activated steel slag materials were investigated, and the (Spent Fluid Cracking Catalytic) SFCC catalyst was used as an additive to control efflorescence. The property and microstructure of alkali activated cementitious materials synthesized with different raw materials composition was characterized by XRD, FTIR, TG and SEM-EDS. The efflorescence degree of different products was also evaluated. The C S H was mainly formed during the alkali-activated steel slag, which is difficult to adsorb the alkali metal ions, resulting in the serious efflorescence and a reduction of compressive strength. As the addition of SFCC catalyst increased, more N -A S H gels formed and adsorbed alkali metal ions, while inhibiting the efflorescence and its effect on mechanical property. In addition, the [AlO 4 ] − contained in the N(C)-A S H exhibit stronger adsorption properties for calcium ions than for sodium ions. This study not only proposed a new method of synergistic utilization of steel slag and waste SFCC catalyst, but also provided a further understanding of efflorescence, which is conducive to the collaborative high-value utilization of a variety of solid wastes, and effectively solves the problem of steel slag and SFCC catalyst stockpiling.

Steering the Selectivity of Electrochemical CO2 Reduction in Acidic Media

AbstractImproving carbon utilization efficiency is the key to developing next‐generation electrolysers for CO2 reduction reaction (CO2RR). The current CO2RR electrolyser relies on the use of neutral/alkaline media to suppress the competitive hydrogen production and improve the activity of CO2RR. However, the produced carbonate/bicarbonate leads to severe carbon loss. Performing CO2RR in acidic media can suppress the carbonate formation while hydrogen production is the major issue. Herein, we found that the activity of acidic CO2RR can be well tuned through electrolyte optimization on Cu and Ag catalyst. DFT calculation suggests that this results from the change of local electronic structure on Cu by surface adsorbed alkali metal ions. Electrolytes with high content of K+ promote the overall CO2RR activity, especially multi‐carbon production in acidic media. CH4 is the dominant product in Na+ only electrolyte on Cu, with a Faradaic efficiency of 48 % at 220 mA cm−2 in pH=2 solution.

Exchange interactions in the 1T-VSe2 monolayer and their modulation via electron doping using alkali metal adsorption and the electride substrate.

The modulation of exchange interactions in layered magnets has fundamental research value and potential applications in spintronics. Based on first-principles calculations, the exchange interactions in the experimentally controversial room-temperature ferromagnetic 1T-VSe2 monolayer are systematically studied. It is found that three shells of nearest-neighbor Heisenberg exchange interactions and higher-order interactions are crucial for an accurate description of the magnetism and its thermal stability in the 1T-VSe2 monolayer. Based on our understanding of tuning the magnetic interactions and the magnetic ground state in the 1T-VSe2 monolayer via external factors, two modulation methods, involving adsorption of the alkali metal lithium and the electride Ca2N substrate, are proposed. In both Li-VSe2 and VSe2/Ca2N systems, the strongly frustrated Heisenberg exchange interaction competes with the Dzyaloshinskii-Moriya interaction and magnetocrystalline anisotropy, leading to complex magnetic ground states, such as antiferromagnetic spin spiral and periodic antiferromagnetic cycloidal states. Moreover, the higher-order exchange interactions play a crucial role in the stabilization of long-range double-row-wise antiferromagnetic states in Li-VSe2 and VSe2/Ca2N. These results highlight the effective manipulation of exchange interactions in two-dimensional magnets.

Alkali-metal(Li, Na, and K)-adsorbed MoSi2N4 monolayer: an investigation of its outstanding electronic, optical, and photocatalytic properties

Single-layer MoSi2N4, a high-quality two-dimensional material, has recently been fabricated by chemical vapor deposition. Motivated by this latest experimental work, herein, we apply first principles calculations to investigate the electronic, optical, and photocatalytic properties of alkali-metal(Li, Na, and K)-adsorbed MoSi2N4 monolayer. The electronic structure analysis shows that pristine MoSi2N4 monolayer exhibits an indirect bandgap (E g = 1.89 eV). By contrast, the bandgaps of one Li-, Na-, and K-adsorbed MoSi2N4 monolayer are 1.73 eV, 1.61 eV, and 1.75 eV, respectively. Moreover, the work function of MoSi2N4 monolayer (4.80 eV) is significantly reduced after the adsorption of alkali metal atoms. The work functions of one Li-, Na-, and K-adsorbed MoSi2N4 monolayer are 1.50 eV, 1.43 eV, and 2.03 eV, respectively. Then, optical investigations indicate that alkali metal adsorption processes substantially increase the visible light absorption range and coefficient of MoSi2N4 monolayer. Furthermore, based on redox potential variations after alkali metals are adsorbed, Li- and Na-adsorbed MoSi2N4 monolayers are more suitable for the water splitting photocatalytic process, and the Li-adsorbed case shows the highest potential application for CO2 reduction. In conclusion, alkali-metal-adsorbed MoSi2N4 monolayer exhibits promising applications as novel optoelectronic devices and photocatalytic materials due to its unique physical and chemical properties.

Influence of ion beam surface treatment on the emission performance of photocathodes.

Photocathodes are mainly used in such hi-tech fields as photoelectric conversion devices, radiation detection, and accelerators. Laser-driven photocathodes are characterized by low emission, high brightness, easy control, rapid response, etc., and are hopeful to become satisfactory electron sources for next-generation high-frequency miniaturized electric vacuum microwave devices, to effectively improve the performance and rapid response capability of the devices. For this reason, based on previous research efforts on photocathodes, we proposed an idea that ion beam surface treatment technology was used to modify the substrate surface of photocathodes and make the surface textured, enhancing the light absorptivity and alkali metal adsorption performance of photocathodes, so as to improve their emission performance. The surface appearance of photocathodes was analyzed using the scanning electron microscope (SEM) method, and it was found that the surface of oxygen-free copper treated by ion bombardment had a nanocone structure. The photoemission characteristics of photocathodes before and after the treatment of the surface of oxygen-free copper were studied. Before and after the treatment, the maximum photoemission current densities under stable emission performance of the photocathode were 60.5 mA cm−2 and 146.0 mA cm−2, respectively, and the calculated quantum efficiencies were 2.67 × 10−3 and 1.71 × 10−2, respectively. The quantum efficiency of the photocathode was increased by 5.41 times after the ion surface treatment. The results show that the photoemission quantum efficiency of the oxygen-free copper surface was increased greatly after modification. It was believed through analysis that the main cause for the increase in quantum efficiency was the enhancement of light absorptivity and the increase in the emission surface area.

First-principles study on the electronic properties and enhanced ferromagnetism of alkali metals adsorbed monolayer CrI3

As the first two-dimensional (2D) semiconductor material with intrinsic ferromagnetism, the application prospects of monolayer chromium triiodide (CrI3) materials have been of great interest in recent years. In this paper, the electronic and magnetic property of alkali metals, H, and O adsorbed monolayer CrI3 are investigated by first-principles calculations. The results show that adsorption of alkali metals as a way to introduce carriers can transform monolayer CrI3 from a semiconductor to a half-metal. The tunability of the magnetic anisotropy energy (MAE) of monolayer CrI3 was achieved by changing the orientation of the easy magnetization axis in the lower adsorption coverage range. Adsorption leads to a significant increase in MAE, with K being the most significant, and the MAE at 12.50% is 6.8 times higher than that without adsorption. The monolayer CrI3 remains as a semiconductor after adsorption of H and O. The adsorption has a significant effect on increasing the Curie temperature (TC) of monolayer CrI3, and the TC of H–CrI3 at 12.50% is estimated to be around 195 K. The results of multiple calculations indicate a stable improvement of the ferromagnetic stability of the system, which provides a direction for the development of magnetic material storage functions and applications in spintronic devices.

Tuning the electronic and optical properties of molybdenite (MoS2) by adsorption of alkali metals and halogens

Electronic and optical properties of nanostructures formed by monolayer of molybdenite and with adsorption of alkali metals (Li, Na, K, Rb, Cs) and halogens (F, Cl, Br, I, At) on MoS2 are investigated by using the first principle calculations based on the density functional theory (DFT). The results suggest strong absorption peaks for pristine MoS2 in certain regions of the visible portion of the spectrum (~380–470 nm) and in the entire ultraviolet region. Structures formed by adsorption of Li, F, Cl, Br, I on MoS2 contribute to the red shift phenomenon where absorption peaks are seen to shift towards the lower energy range of the spectrum. However, a blue shift phenomenon is seen in other structures formed by the adsorption of At, Na, K, Rb, Cs over MoS2, where absorption peaks shift to higher energy range of the spectrum. Furthermore, high absorption is observed in the entire visible region (~400–790 nm) and UV region (below 360 nm) of the spectrum for all the adsorbed nanostructures. The measured dielectric constant is in line with the measured refractive index for all the adsorbed nanostructures.

Theoretical Mapping of Interaction between Alkali Metal Atoms Adsorbed on Graphene‐Like BC3 Monolayer

First‐principles calculations using density functional theory and two methods in comparison, Quantum ESPRESSO and Siesta, are done on large supercells which describe different placements of two identical adsorbed alkali metal atoms (of either Na or K species) on the monolayer of boron carbide BC3. The energy of single‐atom adsorption over the center of C6 ring, the center of C4B2 hexagon, and over a boron atom are preliminarily estimated, the effect of applying the Grimme D2 correction on the adsorption characteristics is evaluated, and the comparison of these results with available data is discussed. The interaction of two identical Na or K atoms adsorbed at close enough distances (less than ≃10 Å) is negligible if the adsorption occurs at the opposite sides of the BC3 layer, but creates a steep repulsive potential at distances less than ≃8 Å if both atoms are adsorbed on the same side of the monolayer. Relaxation patterns resulting from the two K atoms being trapped at adjacent adsorption sites in the lattice are explained. The results suggest that the density of adsorbed K atoms on BC3 can be interestingly high.

Research on Li0.3Na0.18K0.52NO3 promoted Mg20Al-CO3 LDH/GO composites for CO2 capture

It has been reported that the addition of graphene oxide (GO) can increase the dispersion and heterogeneous nucleation of layered double hydroxide (LDH), thus providing more active sites, which is more conducive to CO2 adsorption. Herein, we reported alkali metal nitrates ((Li0.3Na0.18K0.52)NO3) promoted LDH and GO composites (LDH/GO) as adsorbents for CO2 capture. The influence of mass ratio of LDH to GO, the impregnation ratio of alkali metal nitrates, the calcination and adsorption temperature, as well as the cycling stability were investigated systematically. The results indicated that the CO2 capture capacity of LDH/GO composite with 30 mol% (Li0.3Na0.18K0.52)NO3 could reach 4.51 mmol·g−1, which was 5.86 times higher than LDH/GO1 without loading alkali metal nitrates. Moreover, it had outstanding CO2 adsorption capacity in the range from 200 °C to 320 °C. In addition, the cyclic adsorption and desorption test manifested that the CO2 uptake of the material can reach 3.07 mmol·g−1 after 22 cycles. We believe that this study will give a significant contribution to fabrication of LDH based composites as CO2 adsorbents in future study.

Light Absorption of GaN Nanowire Array Cathode with Alkali Metal Nanoparticle Modified on the Surface

AbstractSince the adsorption of alkali metals is necessary for the negative electron affinity (NEA) of the photocathode, light absorption models of GaN nanowire (NW) arrays with alkali metal (Li, Na, K, and Cs) nanoparticles (NPs) modified on the NW surface based on the finite difference time domain (FDTD) method are constructed. The absorption spectra of hemispherical, spherical alkali metal NPs adsorbed on the outer surface of the NW, and spherical alkali metal embedded on the inner surface and center of the NW are studied. When the ratio of NW diameter to period (D/P) is greater than 0.5, the adsorption of alkali metal NPs cannot improve the absorption of GaN NW arrays. Alkali metal decoration can cause the absorption gain of NW arrays and optical loss of NPs, so the diameter and spacing of alkali metal NPs need to be balanced. When Li NPs are embedded in NW, plasmons can enhance the generation of electron‐hole pairs, making GaN NWA obtain higher optical absorption and quantum efficiency. Therefore, the method of Li and Cs NPs embedded in GaN NW can provide a reference for the process NEA design, which will contribute to the development of the ultraviolet photocathode with high absorption characteristics.

Adsorption and diffusion of alkali metals (Li, Na, and K) on heteroatom-doped monolayer titanium disulfide.

Doping engineering is an effective modification strategy to enhance the electrochemical performance of electrode materials. In this paper, the impacts of heteroatom doping in monolayer titanium disulfide (TiS2) by substituting the S atom with the heteroatoms (B, C, N, O, F, and P) on the adsorption and diffusion capabilities of alkali metals (Li, Na, and K) have been systematically investigated using first-principles calculations to evaluate the material performance for application in alkali metal-ion batteries. The doping of most heteroatoms can promote the adsorption capability of alkali metal atoms on monolayer TiS2 as their adsorption energies decrease compared with the pristine system, particularly for p-type doping with C, N, and P. The diffusion energy barriers decrease when alkali metals approach the doping site of most heteroatom-doped TiS2, and the barriers near the doping site are extremely small (0.00-0.08 eV), whereas they slightly increase as alkali metals move away from the doping site. P doping has the lowest overall diffusion energy barrier for each metal. Thus, monolayer TiS2 with heteroatom doping, especially P doping, can be used as a potential anode material for alkali metal-ion batteries. This study can help comprehend the impacts of heteroatom doping and design high-performance electrode materials for rechargeable batteries.

Exploration of adsorption behavior, electronic nature and NLO response of hydrogen adsorbed Alkali metals (Li, Na and K) encapsulated Al12N12 nanocages

Due to the increasing demand of Al[Formula: see text]N[Formula: see text] in optoelectronics and sensing materials, we intended to investigate the adsorption behavior, electronic nature and NLO response of hydrogen and different metals decorated Al[Formula: see text]N[Formula: see text] nanocages. Different systems are designed by hydrogen adsorption and encapsulation of metals (Li, Na and K) in Al[Formula: see text]N[Formula: see text]. Density functional theory at B3LYP functional with conjunction of 6-31G([Formula: see text], [Formula: see text] basis set is utilized in order to gain optimized geometries. Different calculations including linear and first-order hyperpolarizability are conducted at same level of theory. Instead of chemiosorption, a phyisosorption phenomenon is seen in all hydrogen adsorbed metal encapsulated Al[Formula: see text]N[Formula: see text] nanoclusters. The [Formula: see text] analysis confirmed the charge separation in hydrogen adsorbed metal encapsulated nanocages. Molecular electrostatic potential (MEP) analysis cleared the different charge sites in all the systems. Similarly, frontier molecular orbitals analysis corroborated the charge densities shifting upon hydrogen adsorption on metal encapsulated AlN nanocages. HOMO–LUMO band gaps suggest effective use of H2-M-AlN in sensing materials. Global indices of reactivity also endorsed that all hydrogen adsorbed metal encapsulated systems are better materials than pure Al[Formula: see text]N[Formula: see text] nanocage for sensing applications. Lastly, linear and first hyperpolarizability of H2-M-AlN nanocages are found to be greater than M-AlN and pure AlN nanocages. Results of these parameters recommend metal encapsulated nanocages as efficient contributors for the applications in hydrogen sensing and optoelectronic devices.