AI 中文总结
本研究采用DFT、SCC-DFTB及ReaxFF模拟，探究水吸附对g-C3N4纳米片性质的影响，发现水分解为HO和O可显著提升其光吸收与电导，凸显其水分解应用潜力。
AI 中文摘要
在寻求可持续能源解决方案的过程中，水分解作为生成清洁氢气的关键过程，是一种多功能可再生燃料，对能源储存、减排及实现可持续发展目标至关重要。本研究采用综合计算方法，利用原子模拟系统探究水吸附对g-C3N4纳米片电子和光学性质的影响。我们的方法整合了基于密度泛函理论（DFT）的从头算，该理论可对纳米片进行详细表征，并作为自洽电荷密度泛函紧束缚（SCC-DFTB）模拟的基准。通过考虑计算得到的光催化效率参数，该方法为纳米片在吸附OH和H2O分子影响下的行为提供了有价值的见解。此外，我们将研究扩展到ReaxFF框架内的经典分子动力学模拟，模拟多个H2O分子的释放并评估随后的H2演化速率。本研究的一项关键发现表明，与原始状态相比，H2O解离为HO和O分子可显著增强纳米片的光吸收和电导。这些结果凸显了g-C3N4纳米片作为水分解应用有效材料的潜力。
英文摘要
In the quest for sustainable energy solutions, water splitting emerges as a crucial process for generating clean hydrogen a versatile and renewable fuel essential for energy storage, emissions reduction, and achieving sustainability goals. This study employs a comprehensive computational approach, utilizing atomistic simulations to systematically investigate the effects of water absorption on the electronic and optical properties of g-C3N4 nanosheets. Our methodology integrates ab initio computations grounded in density functional theory (DFT), which allows for a detailed characterization of the nanosheet and serves as a benchmark for self-consistent charge density functional tight binding (SCC-DFTB) simulations. This approach provides valuable insights into the behavior of the nanosheet under the influence of absorbed OH and H2O molecules by considering calculated parameters for photocatalytic efficiency. Additionally, we extend our investigation to classical molecular dynamics simulations within the ReaxFF framework, modeling the emission of multiple H2O molecules and assessing the subsequent rate of H2 evolution. A key finding of our study reveals that the dissociation of H2O into HO and O molecules significantly enhances both the optical absorbance and conductance of the nanosheet compared to its pristine state. These results underscore the potential of g-C3N4 nanosheets as effective materials for water splitting applications.
