Li修饰的C$lt;sub$gt;6$lt;/sub$gt;分子对H$lt;sub$gt;2$lt;/sub$gt;O的吸附研究

采用密度泛函理论中的广义梯度近似研究C₆Li吸附H₂O分子并将之进行分解的催化过程. 几何优化发现：Li原子最稳定的吸附位置是位于C 原子顶位上方. 研究表明，第一个H₂O 分子吸附在C₆Li上需要克服1.77 eV的能量势垒，然后分解为H和OH且与Li原子成键. 当吸附第二个H₂O分子时，第二个H₂O分子需要克服1.2 eV的能量势垒分解为H和OH，其中H与Li原子上的H原子结合成H₂，OH则替代Li 原子上的H结合在Li原子上. 因此C₆Li 可以作为催化剂将H₂O分子进行分解得到H₂. 分析可知：C₆Li主要是通过Li原子与H₂O之间形成的偶极矩作用来吸附H₂O 分子，与C₆₀Li₁₂ 的储氢机制类似. 研究结果可为储氢材料的制备提供一个新的思路. 关键词： 6')" href="#">C₆ Li 2O')" href="#">H₂O 密度泛函理论

Adsorption of H2O by the Li decorated C6Li molecule

The generalized gradient approximation based on the density functional theory is used to study the adsorption process of H₂O molecules by the Li decorated C₆Li and the catalytic process of decomposition of H₂O molecules. The geometry optimization shows that the most stable adsorption position of the Li is above the C atom of C₆. Research shows that the adsorption of the first H₂O molecule on C₆Li needs to overcome an energy barrier of 1.77 eV, then H₂O is decomposed into H and OH and bonding with Li atoms. Furthermore, the adsorption of the second H₂O molecule needs to overcome an energy barrier of 1.2 eV and then the H₂O molecule is decomposed into H and OH, the H atom in which and the H atom on the Li atom combine into an H₂ molecule. OH replacing H atoms on Li atoms combines with the Li atom. Therefore, C₆Li can be used as a catalyst for H₂O molecules, and thus provide a new train of thought for the preparation of hydrogen storage material. The analysis shows that C₆Li mainly adsorbs the H₂O molecules through the dipole moment formed by the positive charge of Li and negative charge of H₂O.
Keywords： 6')" href="#">C₆ Li 2O')" href="#">H₂O density functional theory