Metal Atoms Research Articles

Atomic-Scale Imaging of Polymers and Precision Molecular Weight Analysis.

Polymer design requires fine control over syntheses and a thorough understanding of their macromolecular structure. Herein, near-atomic level imaging of polymers is achieved, enabling the precise determination of one of the most important macromolecular characteristics: molecular weight. By judiciously designing and synthesizing different linear metal(loid)-rich homopolymers, subnanoscale polymer imaging is achieved through annular dark field-scanning transmission electron microscopy (ADF-STEM), owing to the incorporation of high Z atoms in the side chain of the monomeric units. The molecular weight of these polymers can be precisely determined by detecting and counting their metal(loid) atoms upon ADF-STEM imaging, at sample concentrations as low as 10 μg·mL-1. Notably, a commonly used C, H, and O-containing polymer (i.e., poly(methyl acrylate)) that was thus far inaccessible at the atomic scale is derivatized to allow for subnano-level imaging, thus expanding the scope of our approach toward the atomic-level visualization of commodity polymers.

High-performance single-atom M/TiO2 catalysts in the reverse water-gas shift reaction: A comprehensive experimental and theoretical investigation

Single-atom catalysts (SACs) offer high efficiency and selectivity in chemical reactions but face challenges in converting CO2 to CO via the reverse water gas shift (RWGS) reactions. This study addresses these challenges by anchoring three noble metals (Ir, Pd, and Ru) onto titania (TiO2) and analyzing their performance. Comprehensive characterization techniques, including electron microscopy, confirmed the uniform dispersion of metal atoms on TiO2. Among the catalysts, Ir/TiO2 exhibited the best results, achieving an 84 % CO2 conversion rate and ∼98 % CO selectivity, surpassing Pd/TiO2 and Ru/TiO2, which gained 56 % and 52 % conversion, respectively. In-situ gas transmission electron microscopy revealed the catalytic behavior of Ir/TiO2, showing Ir atom mobility and the formation of ∼1 nm nanoclusters. Density functional theory (DFT) and in-situ diffuse reflectance infrared spectroscopy (DRIFTs) further explained that the atomically dispersed Ir sites in Ir/TiO2 follow a hydrogen-assisted mechanism, with the COOH* intermediate desorbing and dissociating into CO. These findings suggest SACs' potential to facilitate greener chemical processes and reduce greenhouse gas emissions.

Guidance on surface cyclization reactions through coordination structures.

Metal coordination structures, formed through interactions between metal atoms and active functional groups, are crucial in determining the reaction pathway and its products. This study examines 2,3-dibromo-6,7-dicyanonaphthalene (DDN), which contains cyano and halogen groups, deposited on Au(111) and Ag(111) surfaces, using scanning tunneling microscopy at room temperature. The reason for the formation of various cyclization products on the Au(111) surface is that the bromine of DDN and the cyano group have overlapping reaction temperature ranges. This overlap leads to the coexistence of C-C coupling products from the debromination sites and cyclization products from the cyano groups. In contrast, on the Ag(111) surface, the final cyclization reaction produces a single type of polymer directly induced by the metal-coordinated structures. The synergistic effects between coordination structures and the activation temperatures of molecular reaction groups are crucial factors in regulating polymerization reactions.

Metal-Mediated Chlorine Transfer for Molten Salt-Driven Thermodynamic Change on Silicon Production.

The development of silicon (Si) material poses a great challenge with profound technological advancements for semiconductors, photo/photoelectric systems, solar cells, and secondary batteries. Typically, Si production involves the thermochemical reduction of silicon oxides, where chloride salt additives help properly revamp the reaction mechanism. Herein, we unravel the chemical principles of molten AlCl3 salt in metallothermic reduction. Above its melting temperature (Tm ≈ 192°C), three AlCl3 molecules coordinate with each metal (M) atom (e.g., conventional Al andMg, or even thermodynamically unfeasible Zn) to form metal-AlCl3 complexes, M(AlCl3)3. In the molten AlCl3 salt media, all complexes directly lead to the universal formation of AlOCl byproduct and as-reduced Si spheres through internal Cl* transfer during the reduction reaction. Intriguingly, highly oxophilic metal (i.e., Mg) establishes additional energetic shortcuts in reaction pathways, where AlCl3 directly detaches an oxygen atom, accompanied by strong metal-oxygen interactions and Cl* transfer within the same complex. Moreover, the thermodynamic stability of the metal-AlCl3 complex residue (MAl2Cl8) and the microstructure of post-treated Si do change according to the metal choice, imparting disparate physicochemical properties for Si. This work offers insights into the scalable production of tailored Si materials for industrial applications, along with cost-effective operations at 250°C.

Metal atom self-assemblies for conversion of CO 2 to C 2 products

Metal atom self-assemblies for conversion of CO ₂ to C ₂ products

Boosting CO2 separation in porphyrinic MOF-based mixed matrix membranes via central metal atom integration

As atmospheric CO2 levels continue to rise, contributing to the climate crisis, there is an increasing urgency to separate this gas from others and to expedite related research. Metal-Organic Frameworks (MOFs), known for their porosity and tunability, have already made significant impacts in this field, particularly to be used as part of a membrane material. This study introduces a novel method to enhance the CO2 separation capabilities of MOFs-based mixed matrix membranes (MMMs). Instead of taking the traditional approach by functionalizing the MOF's ligands or varying the metal or metal-oxo MOF nodes, we harness the properties of metal atoms by integrating them as central elements within porphyrinic MOF linkers through a simple post-metalation method. As a result, by incorporating the post-metalated MOF-525 as fillers into the 6FDA-DAM (6FDA: 2,2-bis(3,4-dicarboxyphenyl)hexafluoropropane dianhydride; DAM: 2,4,6-trimethyl-1,3-diaminobenzene) polymer to fabricate MMMs, we effectively demonstrate improved CO2/N2 and CO2/CH4 gas separation capabilities of around 20 % without the necessity to use a very high MOF loading (only 2 wt%). Further analysis on the gas transport reveals that such a performance improvement mainly comes from the enhanced CO2 solubility, which might be attributed to the presence of the metal atoms in the post-metalated MOF 525. Lastly, in order to get a more comprehensive understanding, we also carry out a computational study as a tool to validate and predict the experimental results of our MMMs. This study then opens up the possibility to further investigate the efficacy of introducing various metal atoms in other porphyrinic MOFs when they are used as fillers to significantly boost the CO2 separation performance of MMMs.

Dual active site pathways in cobalt-based bimetallic catalysts enhance oxygen evolution reaction activity: Density functional theory studies

Co single-atom catalysts show significant potential in enhancing oxygen evolution reaction (OER) efficiency, crucial for advancing renewable energy technologies. However, their performance is constrained by a single active site, making it challenging for traditional OER pathways to surpass theoretical overpotential limits. By focusing on dual active sites, this study systematically investigates the structural evolution and catalytic performance of Co based double atom catalysts using density functional theory. Co as the primary metal (M1), pairs with 15 different transition metals (M2) to create bimetallic catalysts. The formation energies, binding energies, and Gibbs free energy changes along four potential OER reaction pathways are calculated to assess the stability and activity of these catalysts. The results show enhanced catalytic performance along path II (H₂O → *OH → *2OH → *OOH → O₂) for Co-Ni, Co-Cu, Co-Pd, and Co-Pt catalysts. This improvement stems from synergistic interactions between metal atoms, bypassing high-energy barriers in traditional pathways. Notably, the d-band centers of Cu, Pd, and Pt near the Fermi level boost electron transfer. Co provides stable adsorption sites, optimizing the conversion of intermediates. This study advances understanding of the reaction mechanism and guides the development of more efficient catalysts.

Unveiling activity of transition metal single-atom sites on the graphene-like BC2P monolayer for oxygen evolution reaction: A density functional theory study

The electrocatalytic oxygen evolution reaction (OER) represents a pivotal process at the cathode of next-generation electrochemical storage and conversion technologies, among of them, OERs incorporating a single transition metal (TM) atom exhibit considerable potential for supplanting noble metals as electrochemical catalysts for fuel cells and metal-air batteries. Therefore, in this paper, we elucidated impacts of the TM monoatomic sites on the catalytic activity of OER on graphene-like BC2P monolayer through the utilization of density functional theory (DFT) calculations. Analysis of electronic structure reveals that the hybridised antibonding orbitals formed by the TM-3d and O-2p orbitals possess low-energy and high-occupancy properties, which weaken the OH-TM interactions and thus affect the catalytic activity of TM-N3 active site. Among all considered active sites, the Ni-N3 and Cu-N3 sites exhibited the most favourable OER catalytic performance, with the OER overpotential of the Ni-N3 site being only 0.42 eV, indicating an extremely high level of catalytic efficiency. Additionally, by exploring the coordination environment around the TM atoms, our study proposed a macroscopic descriptor and established a linear relationship between the catalytic performance and the descriptor using the linear regression. Therefore, our work offered theoretical guidance for the design of new and efficient OER catalysts, and further established a link between the microscopic mechanism of action and the macroscopic performance of catalysts, which providing new ideas for the development of high-performance catalytic materials.

Unveiling spin magnetic effect of TM doped SnS2 nanosheet with enhanced hydrogen evolution reaction

Photoelectrochemical hydrogen evolution reaction (HER) is taken into account as an alternative to effective hydrogen production, emphasizing the importance of catalysts. The magnetism of catalysts could modulate the adsorption of the H atom and further enhance the HER activity. Herein, doping the double transition metal atoms on SnS2 nanosheet (TM2@SnS2) to form the efficient magnetic catalyst is proposed to explore the spin magnetic effect on the HER performance. By performing first-principles calculations, nonmagnetic V2@SnS2 is proved to be the candidate of the HER catalyst; nevertheless, the HER activities of antiferromagnetic and ferromagnetic V2@SnS2 are relatively inferior due to the spin-induced charge redistribution. Meanwhile, machine learning analysis shows the absolute importance of the electronic structure of TM dopants and surrounding S ligands, and the HER activity could be predicted by the modified band centers of S-3pz and TM-d. Furthermore, the proof-of-concept experiment has substantiated the above theoretical predictions by significantly increasing photocurrent with applied magnetic field. This work provides a new avenue for uncovering the spin catalytic mechanism and the exploration and design of efficient HER catalysts.

Tunable electronic structure and enhanced optical properties of blue phosphorene via adsorption of alkali metal atoms

Tunable electronic structure and enhanced optical properties of blue phosphorene via adsorption of alkali metal atoms

Tailoring Atomic Metal Species for Electrochemical-Driven Urea Synthesis Coupled with CO2 and Nitrogen Sources in Aqueous Media

Tailoring Atomic Metal Species for Electrochemical-Driven Urea Synthesis Coupled with CO2 and Nitrogen Sources in Aqueous Media

Promoting CO2 Electroreduction over ion-exchange resin-derived Ni-N-C catalyst with sulfur doping.

The utilization of renewable energy for electrocatalytic carbon dioxide reduction reaction (CO2RR) represents a pivotal technology in sustainable carbon conversion. Single-atom catalysts (SACs) featuring transition metal-nitrogen-carbon (M-N-C) structures have demonstrated exceptional electrocatalytic efficacy in CO2RR by maximizing atom efficiency. Nevertheless, further investigation is warranted to optimize the catalytic performance of SACs through the selection of suitable carbon sources and supports, as well as the modulation of the microenvironment surrounding individual metal atoms. In this study, a sulfur-doped Ni-N-C catalyst was prepared using a two-step strategy involving metal ion adsorption and thermal decomposition, with porous ion exchange resin serving as the carbon source. Due to the uniform distribution of single atom active centers on the resin-based carbon support and sulfur doping, this catalyst efficiently converts CO2 into CO with a Faradaic efficiency exceeding 90% within the range of -0.79 ~ -1.29 V (vs. RHE), reaching a maximum value of 97.7% (-0.79 V vs. RHE). Theoretical calculations indicate that second-shell sulfur doping effectively promotes coupled transfer of protons and electrons, leading to a significant reduction in Gibbs free energy barriers for CO2RR intermediate products.

Hydrogenation Reaction Mechanisms on Ni-Doped MoS2 Catalysts: A Density Functional Theory Study of Sulfur Edge Engineering and Coregulated Electronic Effects.

Precise modulation of local interatomic interactions affecting the electronic structure is an important method to control the catalytic activity and reaction pathways. In this study, we focused on the hydrogenation reaction of naphthalene and employed density functional theory calculations to investigate the specific influence of electronic effects triggered by the coregulation of Ni and sulfur edge engineering on the hydrogenation performance of Ni-doped MoS2 at different edge sulfur coverages (Ni-MoS2-X-θs). Our findings reveal that the interaction between Ni and S in the catalyst matrix material modifies the local electronic structure surrounding the sulfur atoms in the active site. Notably, Ni doping facilitates significant electron transfer, altering the charge and the electronic states at the catalyst edge. This, in turn, affects the adsorption capacity and reactivity of the catalyst, thereby reducing the energy barrier of the hydrogenation reaction. Furthermore, we paid particular attention to the modulation of catalytic activity and reaction pathways under the Eley-Rideal (E-R) mechanism. Interestingly, the sulfur coverage exhibited a nonlinear relationship with the adsorption and activation properties of the probe molecule. Typically, changes in the Mo edge sulfur coverage probability of Ni-MoS2-X-θs have a greater impact on the activation properties. Through comprehensive studies, we demonstrated that both compositional and structural factors must be considered when tailoring the catalytic performance. Importantly, adjusting the ratio of marginal sulfur atoms to metal atoms to 1:1 can effectively enhance the catalytic activity. This study provides valuable insights into the electronic effects regulating the hydrogenation reaction activity of MoS2-based catalysts. It also opens the way for the rational design of novel hydrogenation catalysts, offering a new strategy for optimizing the catalytic performance.

Potential NO2 gas-sensing performance of (Cr, Mo, W)-doped VO-Ti3C2O2-MXenes: a first-principles study

Abstract Typical Ti3C2O2 MXenes materials have been widely studied in the field of gas sensors due to their excellent properties in optoelectronics. The adsorption properties of four gases (NO2, NO, NH3, H2O) on the intrinsic Ti3C2O2, Ti3C2O2 with oxygen vacancy (VO-Ti3C2O2) and (Cr, Mo, W) doped VO-Ti3C2O2 were studied by density functional theory (DFT). The geometric structure, molecular dynamics, adsorption energy, differential charge density, and band structure of four gas molecules (NO2, NO, NH3, H2O) adsorbed in the intrinsic Ti3C2O2, VO-Ti3C2O2, and (Cr, Mo, W) doped VO-Ti3C2O2 were analyzed systematically. The results show that the adsorption energy and charge transfer properties of the VO-Ti3C2O2 doped with Cr, Mo, W are stronger than those of the intrinsic Ti3C2O2. Among them, the maximum adsorption energy of W-doped Ti3C2O2 for NO2 adsorption is −7.67 eV. Therefore, the inclusion of metal atoms in Ti3C2O2 material can improve the adsorption and selectivity of NO2 and other gases. In addition, W-doped Ti3C2O2 MXenes is a promising material for NO2 gas detection.

Diatomic nitrogen-fixation electrocatalysts supported on graphitic carbon nitride achieve significantly low over potentials

The construction and screening of diatomic catalysts (DAC), as well as the exploration of intrinsic descriptors, are attracting increasing attention. In this work, using graphitic carbon nitride (g-CN) as the substrate, we assembled W, Mo, Cr, Mn, Fe, Co, and Ni atoms into DAC and conducted a systematic exploration of the catalytic capabilities of these systems for nitrogen reduction reaction (NRR) using first-principles calculations. Our research demonstrates that MoMn@g-CN exhibits outstanding catalytic activity and selectivity among the investigated 28 catalysts. The overpotential for NRR on MoMn@g-CN along the enzymatic pathway is merely 0.10 V, which is lower than most of the reported catalysts. By conducting in-depth electronic structure calculations, the catalytic mechanism of the DAC is investigated. N2 adsorption and activation are influenced by the σ-acceptor-π∗-donor mechanism. The enhanced activation of nitrogen molecules is attributed to the synergistic effect of two hetero-diatomic species. Moreover, we have identified an new intrinsic descriptor for NRR related to the electronegativity of the two transition metal atoms. This descriptor correlates with the volcano plot of NRR's limiting potential. Our findings can provide valuable insights for the design and high-throughput screening of DAC.

Heteroatom Effect on Site-Selective Oxygen-Sulfur Substitution Reactions of Keggin-Type Polyoxotungstates.

Sulfur, a group 16 element, can substitute the oxygen sites of metal oxides, potentially providing them with unique properties and enabling new applications. Polyoxometalates (POMs) are anionic metal oxide clusters with wide structural diversity owing to arbitrary selection of their constituting metal atoms. However, substitution of the oxygen sites of POMs with sulfur atoms has been rarely explored. Recently, we reacted a Keggin-type POM [XW12O40]4- (IX; X = Si and Ge) with a sulfurizing reagent (Lawesson's reagent), synthesizing Keggin-type polyoxothiometalates (POTMs) [XW12O28S12]4- (IIX, X = Si and Ge) in which all 12 terminal oxygen atoms of IX were site-selectively substituted with sulfur atoms. Although the selected heteroatoms (X) and anion charges substantially influence the properties and reactivities of POMs, oxygen-sulfur substitution of Keggin-type POMs with other heteroatoms and anion charges has not been attempted. Herein, we report the oxygen-sulfur substitution reaction of Keggin-type POMs [XW12O40]n- (IX; X = Al, Si, and P; n = 5, 4, and 3, respectively) with various heteroatoms, yielding the corresponding Keggin-type POTMs [XW12O28S12]n- (IIX). The oxygen-sulfur substitution reaction depended on the heteroatom: POMs with higher anion charges reacted more strongly with the sulfurizing reagents. We also investigated the reaction mechanism of POMs and sulfurizing reagents.

Photo-assisted highly efficient electrocatalytic N2 fixation on nonmetal-metal dual atom catalysts through the reversable evolution of active center

The electrocatalytic reduction naturally abundant dinitrogen (N2) to ammonia (NH3) offers a promising alternative to the harsh Haber–Bosch process. However, developing catalysts for high-performance electrocatalytic N2 reduction reaction (NRR) remains a significant challenge. In this study, density functional theory (DFT) calculations were employed to investigate boron-transition metal atom pairs (B–TM) supported on graphitic carbon nitride (g-C6N6) as dual-atom catalysts for photo-assisted electrocatalysis of NRR. It was demonstrated that B–TM atom pair can be successfully embedded on g-C6N6. Among the considered B–TM@g-C6N6 catalysts, B–Os@g-C6N6 exhibits exceptional catalytic activity for NRR via a consecutive mechanism, with the lowest overpotential of 0.21 V, outperforming the efficiency of widely used noble catalysts. Notably, both B and Os atoms directly participate in N2 activation through σ-donation and π*-backdonation mechanism. Furthermore, the adsorption of intermediates can induce the reversable evolution of the active center, accelerating the NRR. Therefore, these novel characteristics endow B–Os dual atom catalyst with excellent NRR performance. Importantly, B–Os@g-C6N6 also shows suitable band edges and high capability of visible-light absorption, which can assist N2 conversion under visible-light irradiation. This work offers new insights and ideas for designing nonmetal-metal atom pair as dual atom catalyst for the photo-assisted electrocatalytic reduction of N2 to NH3.

Crystallographic Profiling, Core-Shell Electronic Configurations, and Investigations of Frequency-Dependent Dielectric Characteristics of Sb2O3-V2O5 Micro Ceramics

A series of V2-xSb2xO5-δ (Sb-V-O) ceramic powder samples with molar concentrations ranging from 0.05 to 0.08 were synthesized using a solid-state reaction method. Crystallographic analysis conducted through Rietveld refinement indicates that at a molar fraction of x=0.05, the orthorhombic V₂O₅ phase is observed. Conversely, at molar concentrations of x=0.06, 0.07, and 0.08, the orthorhombic phase of V2O5 and the tetragonal phase of SbVO4 are present simultaneously. X-ray photoelectron spectroscopy (XPS) was employed to ascertain the elemental oxidation states, revealing the presence of V5+, V4+, Sb3+ ions, and Sb0 metal atoms, along with O1s photoelectron peaks. The photoluminescence (PL) emission spectrum suggests transitions from a shallow donor level to the valance band. The room temperature AC conductivity and dielectric property results reveal a systematic decrease in the dielectric constant. The AC conductivity experimental data was accurately modeled using the Almond-West formalism, yielding high R2 values (0.9968–0.9986) and low chi-square errors (1.157×10⁻11–9.42×10⁻12) obtaining hopping frequency values for each composition (x = 0.05–0.08). AC conductivity (σac) decreased from 5.08×10⁻⁴ S/m to 2.40×10⁻⁴ S/m at 10 MHz, while DC conductivity (σdc) dropped from 7.22×10⁻⁵ S/m to 1.55×10⁻⁵ S/m. This reduction in conductivity is attributed to structural changes from Sb³⁺ substitution, which disrupts polaronic conduction by reducing the number of available O2⁻ ions and promoting SbVO₄ phase formation, hindering charge transport. The Sb₂O₃-V₂O₅ ceramics exhibit promising potential for energy storage applications, particularly in capacitors requiring high dielectric constants at low frequencies. At lower frequencies, grain boundaries inhibit conduction, enhancing dielectric constant values; at elevated frequencies, grain conduction predominates, lowering dielectric constant in accordance with Koop’s phenomenological theory, favoring applications in multi-layer ceramic capacitors. A notably higher dielectric loss factor (εr'') at low frequencies (10 Hz–1 kHz) indicates lossy behavior, beneficial for microwave absorption, while its stabilization above 10 kHz suggests minimal energy dissipation, ideal for high-frequency electronic and dielectric devices.

Synthesis, structural determination, and antibacterial studies of Silver(I) and Gold(I) benzimidazolylidene complexes with N-tert-butylacetyl fragments

A standard and reliable methodology was used to synthesize the chloride benzimidazolium symmetric salt 1,3-bis(2-tert-butoxy-2-oxoethyl)-1H-benzimidazol-3-ium chloride, [(AcO-t-Bu)2BzIm]Cl (1) by employing 1H-benzimidazole and tert-butyl 2-chloroacetate as starting materials. Following the silver oxide route, the compound [{Ag(μ-Cl)(NHC)}2] (2) {NHC = (AcO-t-Bu)2BzIm} was obtained as a dimer, and through transmetalation reactions from [AuCl(SMe2)], two benzimidazolylidene N–heterocyclic carbene gold complexes were obtained using different stoichiometric ratios. Complex [AuCl(NHC)] (3) is a monocarbene species, while [Au(NHC)2][AgCl2] (4) is a biscarbene gold complex having a dichloroargentate anion. All complex structures have been elucidated through multinuclear NMR, FT-IR spectroscopy, HRMS, and single-crystal X-ray crystallography.The antibacterial capacity of the synthesized metallic compounds was evaluated in vitro versus Gram-positives, S. aureus, B. subtilis, and E. faecalis, and Gram-negatives, P. aeruginosa, E. coli, and S. typhi bacteria by Kirby-Bauer and MIC methods. The Kirby-Bauer experiments revealed that all compounds exhibited good antibacterial activity versus all bacterial strains. Silver compound 2 showed higher results against E. faecalis, P. aeruginosa, and S. typhi than the antibiotic. Gold complex 3 showed the highest antibacterial activity versus S. aureus and intermediate activity versus E. faecalis and S. typhi, and compound 4 showed only its best inhibition effect against E. faecalis and S. typhi and a slight upgrade against P. aeruginosa, revealing that no significant differences are having the two kinds of metal atoms. The preliminary results of MIC values for the bacteria tested were 8-13 μg/ml for 2 and 9-16 μg/ml for 3.

Investigation of the Structural, Vibrational, Electronic, and optical properties of energetic Nitrogen-Rich azidotetrazolates XCN7 (X = N2H5, NH4, K, Cs)

In this work, we present a detailed and comparative study of four salts of 5-azido-1H-tetrazole using Density Functional Theory (DFT) based computational methods. The salts, containing the CN7- anion, include hydrazinium azidotetrazolate (N2H5CN7), ammonium azidotetrazolate (NH4CN7), potassium azidotetrazolate (KCN7), and cesium azidotetrazolate (CsCN7). These compounds are collectively represented as XCN7, where X = N2H5, NH4, K, and Cs. We found that the incorporation of van der Waals interactions was crucial in aligning the theoretical ground state structures with experimental data. Mechanical stability of all the compounds within their respective space groups was verified by calculating the elastic constants and bulk modulus. Vibrational frequency analysis revealed that N2H5CN7 and NH4CN7, containing NH bonds, exhibited frequencies around 3300 cm−1, while the metal salts KCN7 and CsCN7, lacking NH bonds, showed frequencies below 2000 cm−1. Born effective charge calculations indicated strong covalency within the tetrazole ring and between C, N, and H atoms, contrasted by the ionic nature of the metal atoms. Using the TB-mBJ potential, we accurately computed the electronic structure and optical properties, predicting bandgaps and absorption edges for these XCN7 compounds. The partial density of states analysis highlighted the significant role of C and N p states in the sensitivity of these compounds. Optical property evaluations confirmed that these compounds are optically anisotropic, exhibiting low sensitivity in the visible region but high sensitivity in the UV and far UV regions. These insights are crucial for predicting and controlling their reactivity, stability, and performance in various applications, particularly in the field of energetic materials.