Huang Haishen, Li Guoxu, Li Zhenqiang, Zhou Tingyan, Li Ping, Yang Xiude, Wu Bo
School of Physics and Electronic Science, Zunyi Normal University, Zunyi 563006, China.
ZNB Quality of Scientific Research Academy, Haikou 571152, China.
Molecules. 2024 Dec 7;29(23):5795. doi: 10.3390/molecules29235795.
The geometrical structure, stability, electronic properties, and hydrogen storage capabilities of a titanium-doped B cluster was calculated using density functional theory computations. The results show that the TiB cluster is predicted to be stable under near-ambient conditions based on an ab initio molecular dynamic simulation. The transition state analysis found that the H molecule can dissociate on the TIB cluster surface to form a hydride cluster. The Ti atom within the TiB cluster demonstrates an impressive capacity to adsorb up to five H molecules, achieving a peak hydrogen storage mass fraction of 7.5%. It is worth noting that the average adsorption energy of H molecules is 0.27-0.32 eV, which shows that these configurations are suited for reversible hydrogen storage under mild temperature and pressure regimes. In addition, calculations found that both polarization and hybridization mechanisms play pivotal roles in facilitating the adsorption of H molecules onto the TiB cluster. Our research results show that the TiB cluster has potential for hydrogen storage applications under near-ambient conditions.
利用密度泛函理论计算，对掺钛硼团簇的几何结构、稳定性、电子性质和储氢能力进行了研究。结果表明，基于从头算分子动力学模拟，预测TiB团簇在近环境条件下是稳定的。过渡态分析发现，H分子可以在TIB团簇表面解离形成氢化物团簇。TiB团簇中的Ti原子表现出高达吸附五个H分子的惊人能力，储氢质量分数峰值达到7.5%。值得注意的是，H分子的平均吸附能为0.27 - 0.32 eV，这表明这些构型适合在温和的温度和压力条件下进行可逆储氢。此外，计算发现极化和杂化机制在促进H分子吸附到TiB团簇上都起着关键作用。我们的研究结果表明，TiB团簇在近环境条件下具有储氢应用潜力。
