“…These values agree well with the direct relationship between the magnitude of the charge density and electrocatalytic activities. In this study, we defined the charge density by ρ = Q / S , where ρ is the electron density of the adsorbent, Q is the total charge, and S = a × b × sinγ( a and b are the optimized lattice constants and γ is the angle between the lattice vectors , ) is the surface area of the 4 × 4 supercell. According to Figure a, higher charge density improves the adsorption efficiency representing a smooth exponential curve.…”
Section: Resultsmentioning
confidence: 99%
“…It can react with different atoms and create an extensive variety of compounds and complexes, especially 2D beryllium allotropes. − Moreover, Be, depending on the constituent elements and the growth conditions of the structure, was found to exhibit amphoteric behavior and change its coordination number. , All these attributes manifest the potential of beryllonitrene as an attractive medium for practical applications such as CO 2 capture and storage. However, the CO 2 adsorption energy on the pristine BeN 4 sheet, due to the different anchoring capability of N atoms leading to the lack of active adsorption sites for the molecule, is van der Waals type, a weak interaction. − …”
Beryllonitrene is a new type of Dirac
semimetal two-dimensional
(2D) material that has recently been fabricated and attracted significant
attention with potential for carbon dioxide (CO2)-related
applications. The unique symmetric geometry of this material offers
different energetically favorable adsorption sites for CO2 uptake. Here, we report that single-vacancy beryllonitrene with
a central hollow symmetric atomic ring can be served as a highly efficient
CO2 capture adsorbent. Charge modulation response of single-vacancy
beryllonitrene, occurring spontaneously once excess electrons are
added or removed, is simulated using density functional theory (DFT).
We employ the charge modulation strategy by adding extra electrons
into the system, which manipulates the binding interactions to secure
the chemisorption of CO2 molecules. Our results indicate
a strong response of the single-vacancy beryllonitrene to the introduced
electrons, improving the adsorption energy by −0.9888 eV. This
reversible process is synergistically applied with biaxial tensile
strain to enhance the gas separation performance. We demonstrate that
strained single-vacancy beryllonitrene is cohesively structured and
can smoothly adjust the adsorption interaction strength under different
charge states. This study brings theoretical insights into the potential
influence of controlled defect engineering of beryllonitrene accompanied
by charge modulation and strain to boost the CO2 adsorption
performance.
“…These values agree well with the direct relationship between the magnitude of the charge density and electrocatalytic activities. In this study, we defined the charge density by ρ = Q / S , where ρ is the electron density of the adsorbent, Q is the total charge, and S = a × b × sinγ( a and b are the optimized lattice constants and γ is the angle between the lattice vectors , ) is the surface area of the 4 × 4 supercell. According to Figure a, higher charge density improves the adsorption efficiency representing a smooth exponential curve.…”
Section: Resultsmentioning
confidence: 99%
“…It can react with different atoms and create an extensive variety of compounds and complexes, especially 2D beryllium allotropes. − Moreover, Be, depending on the constituent elements and the growth conditions of the structure, was found to exhibit amphoteric behavior and change its coordination number. , All these attributes manifest the potential of beryllonitrene as an attractive medium for practical applications such as CO 2 capture and storage. However, the CO 2 adsorption energy on the pristine BeN 4 sheet, due to the different anchoring capability of N atoms leading to the lack of active adsorption sites for the molecule, is van der Waals type, a weak interaction. − …”
Beryllonitrene is a new type of Dirac
semimetal two-dimensional
(2D) material that has recently been fabricated and attracted significant
attention with potential for carbon dioxide (CO2)-related
applications. The unique symmetric geometry of this material offers
different energetically favorable adsorption sites for CO2 uptake. Here, we report that single-vacancy beryllonitrene with
a central hollow symmetric atomic ring can be served as a highly efficient
CO2 capture adsorbent. Charge modulation response of single-vacancy
beryllonitrene, occurring spontaneously once excess electrons are
added or removed, is simulated using density functional theory (DFT).
We employ the charge modulation strategy by adding extra electrons
into the system, which manipulates the binding interactions to secure
the chemisorption of CO2 molecules. Our results indicate
a strong response of the single-vacancy beryllonitrene to the introduced
electrons, improving the adsorption energy by −0.9888 eV. This
reversible process is synergistically applied with biaxial tensile
strain to enhance the gas separation performance. We demonstrate that
strained single-vacancy beryllonitrene is cohesively structured and
can smoothly adjust the adsorption interaction strength under different
charge states. This study brings theoretical insights into the potential
influence of controlled defect engineering of beryllonitrene accompanied
by charge modulation and strain to boost the CO2 adsorption
performance.
“…The research conducted is very few regarding its potential uses, notably in gas sensing. For example., Li-doped BeN 4 for the capture of CO 2 was reported by Pu et al The pristine BeN 4 monolayer was incapable of CO 2 capturing due to low adsorption energy, but the Li doping could enhance it [39]. Similarly, Mahmoudi et al also showed that the vacancy created in the BeN 4 monolayer could modulate the CO 2 adsorption capability [40].…”
Two-dimensional (2D) materials have attracted a great deal of interest in developing nanodevices for gas-sensing applications over the years. The 2D BeN4 monolayer, a recently synthesized single-layered Dirac semimetal, has the potential to function as a gas sensor. This study analyses the ammonia (NH3) sensing capacity of the pristine and vacancy-induced BeN4 monolayers using first-principle density functional theory (DFT) calculations. As per the obtained results, the NH3molecule is adsorbed on pristine BeN4 via weak Van der Waals interaction (vdW) with a poor adsorption energy of -0.41 eV and negligible charge transfer. Introducing Be vacancy in BeN4 increases the NH3 adsorption energy to -0.83 eV due to improved charge transfer (0.044e) from defective monolayer to the NH3 molecule. The structural stability, suitable recovery time (74 s) at room temperature, and superior work function sensitivity promise the potential application of defective BeN4 as an NH3 sensor. This research will be a theoretical groundwork for creating innovative BeN4-based NH3 gas sensors.
“…Because of its extraordinary stability and electrical conductivity capabilities, beryllonitrene is of interest in a variety of sectors, including materials science and electronics. This is because beryllium, which is lightweight, forms strong covalent bonds with nitrogen 36 . Figure 1 Beryllonitrene sheet with unit cell 35 .…”
Section: Topological Indices For Beryllonitrenementioning
Chemical graph theory, a subfield of graph theory, is used to investigate chemical substances and their characteristics. Chemical graph analysis sheds light on the connection, symmetry, and reactivity of molecules. It supports chemical property prediction, research of molecular reactions, drug development, and understanding of molecular networks. A crucial part of computational chemistry is chemical graph theory, which helps researchers analyze and manipulate chemical structures using graph algorithms and mathematical models. Beryllonitrene , a compound of interest due to its potential applications in various fields, is examined through the lens of graph theory and mathematical modeling. The study involves the calculation and interpretation of topological indices and graph entropy measures, which provide valuable insights into the structural and energetic properties of Beryllonitrene’s molecular graph. Logarithmic regression models are employed to establish correlations between these indices, entropy, and other relevant molecular attributes. The results contribute to a deeper understanding of Beryllonitrene’s complex characteristics, facilitating its potential applications in diverse scientific and technological domains. In this study, degree-based topological indices $$\text{TI}$$
TI
are determined, as well as the entropy of graphs based on these $$\text{TI}$$
TI
.
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