The possibility of H₂ molecule adsorption on the basal plane of monolayer TiS₃ at various sites has been studied. Among the studied adsorption sites, few sites were found to be suitable for physisorption with binding energy up to 0.10 eV per H₂. To increase the activity of hydrogen sorption, the possibility of generating S-vacancies, by removing sulfur atoms from the basal plane of monolayer TiS_3, was investigated. Despite the fact that the structures containing vacancies were found to be stable enough, there was no increase in the activity towards hydrogen adsorption. The same effect was obtained with the use of common methods of increasing of the H₂ adsorption energy: the decoration of the two-dimensional material with alkali metals (Li, Na). This might be caused by the negatively charged surfaces of single layer TiS₃, which hinder the increase in binding by alkali metals through a weak electrostatic interaction.

中文翻译：

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单层 TiS3 的剥落、点缺陷和储氢特性：从头算研究

研究了H ₂分子在单层TiS ₃基面上不同位点吸附的可能性。在所研究的吸附位点中，发现很少有位点适合物理吸附，结合能高达0.10 eV/H ₂。为了提高氢吸附活性，研究了通过从单层TiS _{3的基面去除硫原子来产生S-空位的可能性。}尽管发现含有空位的结构足够稳定，但氢吸附活性没有增加。使用增加H ₂吸附能的常见方法：用碱金属(Li、Na)修饰二维材料也获得了相同的效果。这可能是由单层 TiS ₃的带负电表面引起的，它通过弱静电相互作用阻碍了碱金属结合的增加。