In this work we have investigated the dissociation of hydrogen rich CH₄ and NH₃ molecules along with CO₂ on the surface of pristine and various defect induced TiS₂ monolayer. The aim is to see whether the monolayer surfaces are able to produce H₂ by decomposing the feedstock adsorbates and also to examine whether it can be a sorbent for CO₂. We have tried to explore a monolayer surface which can simultaneously act as a catalyst to dissociate CH₄, as well as to adsorb CO₂ which is the only harmful by-product in steam reforming method for hydrogen production from CH₄. The hydrogen generation has been predicted from the nature of gas adsorption, and the adsorption energies have been estimated to see whether it falls under chemisorption or physisorption range. Both S and Ti vacancy defects have been studied and the first-principles electronic structure calculation helps to envisage the charge redistribution of the three adsorbates on both pristine and defective TiS₂ surfaces.

在这项工作中，我们研究了原始表面上富氢的CH ₄和NH ₃分子与CO ₂以及各种缺陷诱导的TiS ₂单层的离解。目的在于观察单层表面是否能够通过分解原料吸附物而产生H ₂，并检查其是否可以作为CO ₂的吸附剂。我们已经尝试探索一种单层表面，该表面可以同时充当分解CH ₄的催化剂，并吸附CO ₂，CO ₂是蒸汽重整方法中从CH ₄产生氢气的唯一有害副产物。。已经从气体吸附的性质预测了氢的产生，并且已经估计了吸附能以观察其是否处于化学吸附或物理吸附范围内。已经研究了S和Ti空位缺陷，并且第一性原理电子结构计算有助于设想三种吸附物在原始TiS ₂和缺陷TiS ₂表面上的电荷再分布。