Sousa Natanael de Sousa, Silva Adilson Luís Pereira, Varela Júnior Jaldyr de Jesus Gomes, Rodrigues Nailton Martins
Universidade Federal do Maranhão, 65080-805 São Luís, MA, Brazil.
Universidade Estadual do Maranhão, 65055-310 São Luís, MA, Brazil.
ACS Omega. 2025 Jun 24;10(29):31789-31800. doi: 10.1021/acsomega.5c02977. eCollection 2025 Jul 29.
Sulfur dioxide is a toxic gas with serious environmental and health implications, making the development of selective and efficient sensors an urgent need. In this work, we investigate, using density functional theory (DFT)/B3LYP-D3/6-31G-(d,p) calculations, the potential of BN nanocages functionalized with Cr in different configurations (doped, decorated, and encapsulated) for application in SO chemical sensing. The results show that the encapsulated configuration (Cr@BN) exhibits the best combination of properties, including high electronic sensitivity (Δ = 79.3%), moderate adsorption energy ( = -0.96 eV), and an appropriate recovery time (τ = 167 s), key parameters for reusable sensors under atmospheric conditions. In addition, the system demonstrates high selectivity toward interfering gases such as CO, CO, COCl, CH, HS, N, and HO, corroborated by molecular dynamics simulations. The data analysis suggests that Cr functionalization represents a promising strategy for SO sensor design, although the system's performance remains dependent on the adsorption energy range and the experimental feasibility of metal encapsulation.
二氧化硫是一种具有严重环境和健康影响的有毒气体，因此迫切需要开发选择性高且高效的传感器。在这项工作中，我们使用密度泛函理论（DFT）/B3LYP-D3/6-31G-(d,p)计算方法，研究了不同构型（掺杂、修饰和封装）的Cr功能化BN纳米笼在SO化学传感中的应用潜力。结果表明，封装构型（Cr@BN）展现出最佳的性能组合，包括高电子灵敏度（Δ = 79.3%）、适中的吸附能（ = -0.96 eV）以及合适的恢复时间（τ = 167 s），这些都是大气条件下可重复使用传感器的关键参数。此外，通过分子动力学模拟证实，该系统对诸如CO、CO、COCl、CH、HS、N和HO等干扰气体具有高选择性。数据分析表明，Cr功能化是SO传感器设计的一种有前景的策略，尽管该系统的性能仍取决于吸附能范围以及金属封装的实验可行性。
