CO₂ reduction is an attractive way for the production of sustainable environment-friendly chemicals. Using the density functional theory employed by DMol³, we calculated the electronic properties of α-sulfur-modified surface of TiO₂ (111). We report α-sulfur-TiO₂ composite material for selective CO₂ reduction to methanol. The α-sulfur-TiO₂ catalyst showed higher adsorption for CO₂ molecule (reactant) and lower adsorption for methanol (product) as compared to TiO₂ catalyst. The introduction of the α-sulfur molecule in the TiO₂ catalyst leads to redistribution of the lowest unoccupied molecular orbital (LUMO) and the highest occupied molecular orbital (HOMO). The DFT studies showed that the α-sulfur-TiO₂ catalyst reduced the band gap to 2.06 eV from 2.88 (α-sulfur) and 3.2 eV (TiO₂). The experimental study was done using photoelectrochemical CO₂ reduction. The sulfur-TiO₂ catalyst showed higher methanol production (17 mM/h) under visible light as compared to α-sulfur catalyst (8.5 mM/h).

减少CO ₂是生产可持续的环境友好型化学品的一种有吸引力的方式。使用DMol ^3所采用的密度泛函理论，我们计算了TiO ₂（111）的α-硫修饰表面的电子性能。我们报道了用于选择性CO ₂还原为甲醇的α-硫-TiO ₂复合材料。α-硫的TiO ₂催化剂表现出较高的吸附的CO ₂相比的TiO分子（反应物）和下吸附于甲醇（产品）₂催化剂。TiO _2中α-硫分子的引入催化剂导致最低未占据分子轨道（LUMO）和最高占据分子轨道（HOMO）的重新分布。DFT研究表明，α-硫-TiO ₂催化剂将带隙从2.88（α-硫）和3.2eV（TiO ₂）降低到2.06eV 。使用光电化学CO ₂还原进行了实验研究。与α-硫催化剂（8.5 mM / h）相比，硫-TiO ₂催化剂在可见光下显示出更高的甲醇产量（17 mM / h）。