Ab Initio Molecular Dynamics Calculations Research Articles

MoSSe/Si9C15 heterojunction photodetectors with ultrahigh photocurrent and carrier mobility

The structural, electronic, optical properties and photogalvanic effect of MoSSe/Si9C15 and Si9C15/MoSSe heterostructures are investigated utilizing density functional theory. Band gaps of 1.70 eV and 1.03 eV are respectively exhibited by these heterostructures, both classified as direct bandgap semiconductors. The thermal stability of the MoSSe/Si9C15 and Si9C15/MoSSe heterostructures is demonstrated through ab initio molecular dynamics calculations. A hole mobility of 62774 cm2/Vs in the zigzag direction and an electron mobility of 1248 cm2/Vs in the armchair direction are recorded for the MoSSe/Si9C15 heterostructure. Light absorption in both the ultraviolet and visible light regions is observed for these heterostructures. Upon construction of a self-powered MoSSe/Si9C15 photodetector, a peak photocurrent (Jph) of 10.76 a02/photon is achieved, influenced by changes in polarization angle θ and photon energy, and a maximum extinction ratio of 26.7 is reached, showcasing high polarization sensitivity.

Achieving High Substitutional Incorporation in Mn-Doped Graphene.

Despite its broad potential applications, substitution of carbon by transition metal atoms in graphene has so far been explored only to a limited extent. We report the realization of substitutional Mn doping of graphene to a record high atomic concentration of 0.5%, which was achieved using ultralow-energy ion implantation. By correlating the experimental data with the results of ab initio Born-Oppenheimer molecular dynamics calculations, we infer that direct substitution is the dominant mechanism of impurity incorporation. Thermal annealing in ultrahigh vacuum provides efficient removal of surface contaminants and additional implantation-induced disorder, resulting in Mn-doped graphene that, aside from the substitutional Mn impurities, is essentially as clean and defect-free as the as-grown layer. We further show that the Dirac character of graphene is preserved upon substitutional Mn doping, even in this high concentration regime, making this system ideal for studying the interaction between Dirac conduction electrons and localized magnetic moments. More generally, these results show that ultralow energy ion implantation can be used for controlled functionalization of graphene with substitutional transition-metal atoms, of relevance for a wide range of applications, from magnetism and spintronics to single-atom catalysis.

Hydrogen Adsorption, Migration and Desorption on Amorphous Carbon: A DFT and AIMD Study

Physisorption is the general dominating adsorption mode on pure carbonaceous materials. In this study, we examined if chemisorbed hydrogen can be accomplished without incorporating metals on carbon surfaces. We constructed two 100-atom amorphous carbon models with different microenvironments (42% 2-fold, 52% 3-fold, and 6% 4-fold coordinated carbon atoms and 18% 2-fold and 82% 3-fold, respectively) using ab initio molecular dynamics (AIMD) simulations to mimic activated carbon samples in reality. The structural, energetic, electronic structure and kinetic properties of hydrogen adsorption, migration, and desorption on the amorphous carbon surfaces were analyzed using density functional theory (DFT) and AIMD calculations, which showed that: (1) hydrogen molecules could spontaneously dissociate on the convex side of 2-fold coordinated carbon atoms. Physisorption of hydrogen molecules mainly took place on 3-fold coordinated carbon atoms. (2) Regarding the multiple hydrogen adsorption, the entire amorphous model could uptake around 156 hydrogen atoms with the adsorption energy per hydrogen atom about -0.70 to -0.60 eV at high hydrogen pressure. In addition, we found that the average individual adsorption energy of a single hydrogen atom on different carbon atoms could be used as a quick prediction for the saturated hydrogen adsorption energy. (3) The migration barrier of a hydrogen atom between two adjacent carbon atoms was about 2 eV at both low and high hydrogen coverage, indicating that hydrogen mobility on this designed amorphous carbon model was low. The desorption of a hydrogen molecule can take place at 300 K using AIMD calculation, but not for atomic hydrogen desorption. In this work, we demonstrated that hydrogen chemisorption could take place on this designed amorphous carbon without the decoration of metal particles to enhance hydrogen adsorption amounts. The materials design to balance hydrogen chemisorption, migration, and desorption shall be considered in the future.

Taxifolin Adsorption on Nitrogenated Graphenes: Theoretical Insights

Solid-state drug delivery systems for the drug substances transport are of great importance nowadays. In the present work, the non-covalent interactions between taxifolin (Tax) and graphene as well as nitrogenated (N-doped) graphenes were systematically studied by using a wide set of theoretical techniques. Symmetry-adapted perturbation theory (SAPT0) calculations confirmed more favorable adsorption of Tax on N-doped graphenes compared to pristine graphene. It was established that dispersion interactions play the main role in the attractive interactions (>60%), whereas electrostatic and induction forces contribute only moderately to the attraction (~25% and 7–8%, respectively). Independent gradient model (IGM) analysis visually demonstrated the existence of dispersion interactions and hydrogen bonding in the studied Tax complexes. Ab initio molecular dynamics calculations indicated stability of these complexes at different temperatures. Our results show that N-doped graphenes with the enhanced interaction energy (Eint) toward Tax are promising candidates for the technical realization of the targeted drug delivery systems.

Effect of Nitrogen-containing Groups on the Reduction of Copper Ions: In situ Raman and AIMD

In situ Raman spectroscopy and ab initio molecular dynamics (AIMD) were utilized to observe and analyze the micro-scale variations of levelers on the cathode surface. The cathodic polarization and charge transfer resistance of the three electroplating systems were examined using electrochemical methods. The throwing power of the printed circuit board coating and the nucleation changes at various times were investigated using an OLYMPUS confocal laser microscope and a scanning electron microscope. Based on the first-principles and AIMD calculations, the energy gaps, adsorption energies, and dynamic changes over 20 ps for the three levelers were determined, and the molecular mechanisms of action on the copper surface were analyzed to demonstrate alterations in the coating thickness. Experimental and theoretical results indicate that 2-thiazole-2-thiol possesses the strongest inhibitory energy, significantly repelling copper ions from migrating to the far end. On the surface, 4,6-dimethyl-2-pyrimidinethiol decomposes to form nitrogenous and sulfurous groups, which inhibit and adsorb copper ions. The adsorption states of the three levelers were thoroughly validated using Raman spectroscopy, corroborating the AIMD simulation results.

Effect of nitrogen-containing groups on the reduction of copper ions: In situ Raman and AIMD

In situ Raman spectroscopy and ab initio molecular dynamics (AIMD) were utilized to observe and analyze the micro-scale variations of levelers on the cathode surface. The cathodic polarization and charge transfer resistance of the three electroplating systems were examined using electrochemical methods. The throwing power of the printed circuit board coating and the nucleation changes at various times were investigated using an OLYMPUS confocal laser microscope and a scanning electron microscope. Based on the first-principles and AIMD calculations, the energy gaps, adsorption energies, and dynamic changes over 20 ps for the three levelers were determined, and the molecular mechanisms of action on the copper surface were analyzed to demonstrate alterations in the coating thickness. Experimental and theoretical results indicate that 2-thiazole-2-thiol possesses the strongest inhibitory energy, significantly repelling copper ions from migrating to the far end. On the surface, 4,6-dimethyl-2-pyrimidinethiol decomposes to form nitrogenous and sulfurous groups, which inhibit and adsorb copper ions. The adsorption states of the three levelers were thoroughly validated using Raman spectroscopy, corroborating the AIMD simulation results.

Electrochemical Stability of MXenes in Water Based on Constant Potential AIMD Simulations.

MXene has been recently explored as promising electrocatalytic materials to accelerate the electrocatalytic process for hydrogen evolution, but their dynamic stability under electrochemical conditions remains elusive. Here we performed first-principles ab initio molecular dynamics calculations to reveal the electrochemical stability of Ti2CTx MXene in different aqueous environments. The results revealed the high vulnerability of the pure and vacancy-defected Ti2CO2 MXene towards water attack, leading to surface oxidation of MXene under neutral electrochemical conditions that formed adsorbed oxygen species to Ti and the dissociated proton in solution. The surface oxidation of Ti2CO2 could be prevented in the acid condition or in the neutral condition under the negative potential. Differently, the fully F- or OH-functionalized Ti2CF2 and Ti2C(OH)2 as well as the mixed functionalized Ti2C(O0.5OH0.5)2 and Ti2CO1.12F0.88 are highly stable under various electrochemical conditions, which can effectively prevent close contact between water molecules and surface Ti atoms via electronic repulsion or steric hindrance. These findings provide atomic level understanding of the aqueous stability of MXene and provide useful strategies to prevent degradation and achieve highly stable MXenes.

Unraveling the Harmonious Coexistence of Ruthenium States on a Self‐Standing Electrode for Enhanced Hydrogen Evolution Reaction

The development of cost‐effective, highly efficient, and durable electrocatalysts has been a paramount pursuit for advancing the hydrogen evolution reaction (HER). Herein, a simplified synthesis protocol was designed to achieve a self‐standing electrode, composed of activated carbon paper embedded with Ru single‐atom catalysts and Ru nanoclusters (ACP/RuSAC+C) via acid activation, immersion, and high‐temperature pyrolysis. Ab initio molecular dynamics (AIMD) calculations are employed to gain a more profound understanding of the impact of acid activation on carbon paper. Furthermore, the coexistence states of the Ru atoms are confirmed via aberration‐corrected scanning transmission electron microscopy (AC‐STEM), X‐ray photoelectron spectroscopy (XPS), and X‐ray absorption spectroscopy (XAS). Experimental measurements and theoretical calculations reveal that introducing a Ru single‐atom site adjacent to the Ru nanoclusters induces a synergistic effect, tuning the electronic structure and thereby significantly enhancing their catalytic performance. Notably, the ACP/RuSAC+C exhibits a remarkable turnover frequency (TOF) of 18 s−1 and an exceptional mass activity (MA) of 2.2 A mg−1, surpassing the performance of conventional Pt electrodes. The self‐standing electrode, featuring harmoniously coexisting Ru states, stands out as a prospective choice for advancing HER catalysts, enhancing energy efficiency, productivity, and selectivity.

Elucidating the role of polar functional groups in fluorinated polymer artificial interphase for stable lithium anodes

The properties of solid electrolyte interphase (SEI) are pivotal for stable lithium (Li) metal anodes. However, the process of formation and ion transport behavior of lithium fluoride (LiF) through the polar groups of organic fluorinated artificial SEI has not been clearly elucidated. Herein we demonstrate that the key role of polar functional groups in fluorinated polymer artificial SEI (FPASEI) is elucidated by using 2,2,2-trifluoroethylacrylate (TFEA) through radical polymerization. Density functional theory and ab initio molecular dynamics calculations demonstrate that the abundant CO polar groups in TFEA contribute a large number of electrons, thereby facilitating the degradation kinetics of CF bond cleavage in lithium bis(trifluoromethanesulfonyl)imide salt to yield LiF. Moreover, the presence of CF, COC, and CO groups in TFEA facilitate the migration of Li+ towards interchain regions through cation-dipole interaction, leading to dendrite-free Li deposition. The implementation of FPASEI in a Li||Li cell results in 500 h of Li plating/stripping cycling at 1 mA cm−2 and retains a capacity retention rate of 80 % after 265 cycles in Li||LiNi0.8Co0.1Mn0.1O2 cell. This study not only emphasizes the critical role of polar groups in artificial SEI but also presents a promising strategy for achieving stable Li metal batteries.

Revisiting thermodynamics in (LiF, NaF, KF, CrF2)–CrF3 by first-principles calculations and CALPHAD modeling

The thermodynamic description of the (LiF, NaF, KF, CrF2)–CrF3 systems has been revisited, aiming for a better understanding of the effects of Cr on the FLiNaK molten salt. First-principles calculations based on density functional theory (DFT) were performed to determine the electronic and structural properties of each compound, including the formation enthalpy, volume, and bulk modulus. DFT-based phonon calculations were carried out to determine the thermodynamic properties of compounds, for example, enthalpy, entropy, and heat capacity as functions of temperature. Phonon-based thermodynamic properties show a good agreement with experimental data of binary compounds LiF, NaF, KF, CrF3, and CrF2, establishing a solid foundation to determine thermodynamic properties of ternary compounds as well as to verify results estimated by the Neumann-Kopp rule. Additionally, DFT-based ab initio molecular dynamics (AIMD) simulations were employed to predict the mixing enthalpies of liquid salts. Using DFT-based results and experimental data in the literature, the (LiF, NaF, KF, CrF2)–CrF3 system has been remodeled in terms of the CALculation of PHAse Diagrams (CALPHAD) approach using the modified quasichemical model with quadruplet approximation (MQMQA) for liquid. Calculated phase stability in the present work shows an excellent agreement with experiments, indicating the effectiveness of combining DFT-based total energy, phonon, and AIMD calculations, and CALPHAD modeling to provide the thermodynamic description in complex molten salt systems.

Defect Engineering for Enhanced Electrocatalytic Oxygen Reaction on Transition Metal Oxides: The Role of Metal Defects.

Metal defect engineering is a highly effective strategy for addressing the prevalent high overpotential issues associated with transition metal oxides functioning as dual-function commercial oxygen reduction reaction/oxygen evolution reaction catalysts for increasing their activity and stability. However, the high formation energy of metal defects poses a challenge to the development of strategies to precisely control the selectivity during metal defect formation. Here, density functional theory calculations are used to demonstrate that altering the pathway of metal defect formation releases metal atoms as metal chlorides, which effectively reduces the formation energy of defects. The metal defects on the monometallic metal oxide surface (Mn, Fe, Co, and Ni) are selectively produced using chlorine plasma. The characterization and density functional theory calculations reveal that catalytic activity is enhanced owing to electronic delocalization induced by metal defects, which reduces the theoretical overpotential. Notably, ab initio molecular dynamics calculations, ex situ XPS, and in situ ATR-SEIRAS suggest that metal defects effectively improve the adsorption of reactive species on active sites and enhance the efficiency of product desorption, thereby boosting catalytic performance.

Semimetallic state transition in Two-Dimensional carbon nitride covalent networks and enhanced electrocatalytic activity for nitrate to ammonia conversion

Single-atom catalysts (SACs), due to their maximum atomic utilization rate, show tremendous potential for application in the electrocatalytic synthesis of ammonia from nitrate. Yet, the development of superior supports that preserve the high selectivity, activity, and stability of SACs remains an imperative challenge. In this work, based on first-principles calculations and tight-binding (TB) model analysis, a new two-dimensional (2D) carbon nitride monolayer, C7N6, is proposed. The C7N6 structure exhibits a strong covalent network, with dynamical, thermal, and mechanical stability. Surprisingly, the structural transition from C9N4 to C7N6 corresponds to a semimetallic state transition. Further symmetry analysis unveils that the Dirac states in C7N6 are protected by space–time inversion symmetry, and the physical origin of the Dirac cone was confirmed using the TB model. Additionally, a non-zero Z2 invariant and significant topological edge states demonstrate its topologically nontrivial nature. Considering the excellent structural and topological properties of C7N6, a three-step screening strategy is designed to identify eligible SACs for electrochemical nitrate reduction reaction (NO3RR), and Ti@C7N6 is identified as possessing the best activity, with the last proton-electron coupling step *NH2→*NH3 being the potential-determining step (PDS), for which the limiting potential is 0.48 V. Moreover, a free energy diagram shows that the *NOH reaction pathway is energetically preferred on Ti@C7N6, and ab initio molecular dynamics (AIMD) calculations at 500 K confirm its good thermal stability. Our study not only provides excellent CN-based support material but also offers theoretical guidance for constructing highly active and selective SACs for nitrate reduction.

Phase formation mechanism of Cr2AlC MAX phase coating: In-situ TEM characterization and atomic-scale calculations

Cr2AlC, a representative MAX phase, gains increasing attention for the excellent oxidation tolerance and corrosion resistance used in harsh high temperature and strong radiation environments. However, the lack of the phase formation mechanism has become the key bottleneck to the practical applications for Cr2AlC synthesis with high purity at low temperatures. In this work, we fabricated the amorphous Cr–Al–C coating by a hybrid magnetron sputtering/cathodic arc deposition technique, in which the in-situ heating transmission electron microscopy (TEM) was conducted in a temperature range of 25–650 °C to address the real-time phase transformation for Cr2AlC coating. The results demonstrated that increasing the temperature from 25 to 370 °C led to the structural transformation from amorphous Cr–Al–C to the crystalline Cr2Al interphases. However, the high-purity Cr2AlC MAX phase was distinctly formed at 500 °C, accompanied by the diminished amorphous feature. With the further increase of temperature to 650 °C, the decomposition of Cr2AlC to Cr7C3 impurities was observed. Similar phase evolution was also evidenced by the Ab-initio molecular dynamics calculations, where the bond energy of Cr–Cr, Cr–Al, and Cr–C played the key role in the formed crystalline stability during the heating process. The observations not only provide fundamental insight into the phase formation mechanism for high-purity Cr2AlC coatings but also offer a promising strategy to manipulate the advanced MAX phase materials with high tolerance to high-temperature oxidation and heavy ion radiations.

Atomically engineered Al-doped LaOCl for chlorine-ion batteries

LaOCl belongs to one kind of promising solid electrolyte for chlorine-ion batteries due to its excellent electric insulation performance and special layered structure. However, LaOCl still suffers from poor chlorine-ion conductivity. Then, we proposed microstructure modulation of LaOCl to solve this problem based on Al doping method. Firstly, we carried out first-principles and ab-initio molecular dynamics (AIMD) calculations to investigate the internal relation among structure stability, chlorine-ion conductivity and related physicochemical properties of Al doped LaOCl(La1-xAlxOCl). It is found that La0.75Al0.25OCl not only possesses most stable structure but also demonstrates the best ductility. Moreover, La0.75Al0.25OCl also possesses much lower chlorine-ion diffusion energy barrier than LaOCl(0.40 eV vs.0.78 eV) and its chlorine-ion conductivity goes as high as 5.4 × 10−3 S/cm at 300K. This is attributed to the optimal reconstruction of La–Cl coordination structure induced by Al dopant, which weakens the limiting effect of La–Cl bond as far as possible. Meanwhile,La0.75Al0.25OCl exhibits excellent electrical insulating property due to its wide band gap of 5.87 eV. In addition, La0.75Al0.25OCl exhibits wide electrochemical window with La and Al metal acted as anode materials, respectively (1.92–9.66 V for La and 0–7.74 V for Al). At this stage, La0.75Al0.25OCl solid electrolyte requires no chlorine-ion uptake and loss in the process of oxidation and reduction, indicating its excellent electrochemical stability.

High-pressure structures of solid hydrogen: Insights from abinitio molecular dynamics simulations.

Understanding the structural behavior of solid hydrogen under high pressures is crucial for uncovering its unique properties and potential applications. In this study, starting from the phase I of solid hydrogen-free-rotator hcp structure, we conduct extensive abinitio molecular dynamics calculations to simulate the cooling, heating, and equilibrium processes within a pressure range of 80-260GPa. Without relying on any structure previously predicted, we identify the high-pressure phase structures of solid hydrogen as P21/c for phase II, P6522 for phase III, and BG1BG2BG3 six-layer structure for phase IV, which are different from those proposed previously using the structure-search method. The reasonability of these structures are validated by Raman spectra and x-ray diffraction patterns by comparison with the experimental results. Our results actually show pronounced changes in the c/a ratio between phases I, III, and IV, which hold no brief for the experimental interpretation of an isostructural hcp transformations for phases I-III-IV.

Spectroscopic visualization of reversible hydrogen spillover between palladium and metal–organic frameworks toward catalytic semihydrogenation

Hydrogen spillover widely occurs in a variety of hydrogen-involved chemical and physical processes. Recently, metal–organic frameworks have been extensively explored for their integration with noble metals toward various hydrogen-related applications, however, the hydrogen spillover in metal/MOF composite structures remains largely elusive given the challenges of collecting direct evidence due to system complexity. Here we show an elaborate strategy of modular signal amplification to decouple the behavior of hydrogen spillover in each functional regime, enabling spectroscopic visualization for interfacial dynamic processes. Remarkably, we successfully depict a full picture for dynamic replenishment of surface hydrogen atoms under interfacial hydrogen spillover by quick-scanning extended X-ray absorption fine structure, in situ surface-enhanced Raman spectroscopy and ab initio molecular dynamics calculation. With interfacial hydrogen spillover, Pd/ZIF-8 catalyst shows unique alkyne semihydrogenation activity and selectivity for alkynes molecules. The methodology demonstrated in this study also provides a basis for further exploration of interfacial species migration.

Vibrational signatures of dynamic excess proton storage between primary amine and carboxylic acid groups.

Ammonium and carboxylic moieties play a central role in proton-mediated processes of molecular recognition, charge transfer or chemical change in (bio)materials. Whereas both chemical groups constitute acid-base pairs in organic salt-bridge structures, they may as well host excess protons in acidic environments. The binding of excess protons often precedes proton transfer reactions and it is therefore of fundamental interest, though challenging from a quantum chemical perspective. As a benchmark for this process, we investigate proton storage in the amphoteric compound 5-aminovaleric acid (AV), within an intramolecular proton bond shared by its primary amine and carboxylic acid terminal groups. Infrared ion spectroscopy is combined with abinitio Molecular Dynamics (AIMD) calculations to expose and rationalize the spectral signatures of protonated AV and its deuterated isotopologues. The dynamic character of the proton bond confers a fluxional structure to the molecular framework, leading to wide-ranging bands in the vibrational spectrum. These features are reproduced with remarkable accuracy by AIMD computations, which serves to lay out microscopic insights into the excess proton binding scenario.

Understanding the Electron Beam Resilience of Two-Dimensional Conjugated Metal-Organic Frameworks.

Knowledge of the atomic structure of layer-stacked two-dimensional conjugated metal-organic frameworks (2D c-MOFs) is an essential prerequisite for establishing their structure-property correlation. For this, atomic resolution imaging is often the method of choice. In this paper, we gain a better understanding of the main properties contributing to the electron beam resilience and the achievable resolution in the high-resolution TEM images of 2D c-MOFs, which include chemical composition, density, and conductivity of the c-MOF structures. As a result, sub-angstrom resolution of 0.95 Å has been achieved for the most stable 2D c-MOF of the considered structures, Cu3(BHT) (BHT = benzenehexathiol), at an accelerating voltage of 80 kV in a spherical and chromatic aberration-corrected TEM. Complex damage mechanisms induced in Cu3(BHT) by the elastic interactions with the e-beam have been explained using detailed ab initio molecular dynamics calculations. Experimental and calculated knock-on damage thresholds are in good agreement.

Interfacial Electronic States of GeC/g-C3N4 van der Waal Heterostructure with Promising Photocatalytic Activity via Hydrogenation.

The bandgap of most known two-dimensional materials can be tuned by hydrogenation, although certain 2D materials lack a sufficient wide bandgap. Currently, it would be perfect to design non-toxic, low-cost, and high-performance photocatalysts for photocatalytic water splitting via hydrogenation. We systematically examine the impact of hydrogenation on the optical and electronic characteristics of GeC/g-C3N4 vdW heterostructures (vdWHs) with four different stacking patterns using first-principles calculations. The phonon spectra, interlayer distance, binding energies and ab initio molecular dynamics calculations show the kinetic, mechanical, and thermal stability of GeC/g-C3N4 vdWH after hydrogenation at 300, 500 and 800 K and possesses anisotropic Poisson's ratio, Young's and bulk modulus, suggesting that it's a promising candidate for experimental fabrication. According to an investigation of its electronic properties, GeC/g-C3N4 vdWH has a bandgap of 1.28 eV, but hydrogenation dramatically increases it to 2.47 eV. As a result of interface-induced electronic doping, the electronic states in g-C3N4 might be significantly adjusted by coming into contact with hydrogenated GeC sheets. The vdWH exhibits a type-II semiconductor, which can enhance the spatial separation of electron-hole pairs and has a strong red-shift of absorption coefficient than those of the constituent monolayers. The high potential drop caused by the significant valence and conduction band offsets effectively separated the charge carriers. The absorption coefficient of GeCH2/g-C3N4 vdWH is highly influenced by a biaxial compressive strain more than the biaxial tensile strain. Our theoretical research implies that the hydrogenated GeCH2/g-C3N4 vdWH possesses tunable optical and electronic behaviour for use as a hole-transport material in solar energy harvesting, nanoelectronic and optoelectronic devices.

Atomic transport properties of water in barium–strontium aluminosilicates: Coupling of reactions and diffusion

AbstractBarium–strontium aluminosilicate (BSAS), with excellent resistance to water vapor corrosion and low water permeability, is considered an ideal environmental barrier coating material. Water vapor plays an important role on the failure of BSAS when it is exposed to service environments. Herein, the atomic transport properties of water in BSAS are investigated using ab initio calculations. The metastable structure of water in BSAS mainly consists of hydroxyl group and H+, where the hydroxyl group mainly exists in the form of Al–OH structure. In BSAS crystals, water first reacts with the aluminosilicate network to form metastable hydroxyl group and H+, and then hydroxyl group and H+ diffuse through the aluminosilicate network. Alkaline earth elements limit the diffusion behavior of water and improve the resistance to water vapor corrosion by maintaining the desired local charge balance of the Al–O4 tetrahedron structure. Furthermore, the ab initio molecular dynamics calculations at service temperature and pressure of BSAS are carried out to verify the above conclusions.