Platinum-chalcogen compounds such as platinum dichalcogenides (e.g., PtS₂ and PtTe₂) have been explored in an effort to study their potential applications in different fields to reduce the use of precious Pt. Herein, the adsorption of NO₂, NO, NH₃, H₂O, CO₂, CO and CH₄ on monolayer PtTe₂ is investigated by using first-principles calculations to exploit its potential applications as gas sensor. Among these gas molecules, only NO₂ molecule could be adsorbed on PtTe₂ with suitable adsorption strength and apparent charge transfer of 0.4506 e. We further calculate the current-voltage (I–V) relation using the nonequilibrium Green's function (NEGF) method. The transport feature exhibits distinct responses with a dramatic change of I–V relation before and after NO₂ adsorption on monolayer PtTe₂: an obvious increase of 259 % in current after NO₂ adsorption when the applied voltage is 0.98 V. The findings suggest that monolayer PtTe₂ is a promising candidate for the NO₂ molecule sensor with high selectivity and sensitivity.

已经探索了铂-硫属元素化合物，例如铂二硫属元素化物（例如，PtS ₂和PtTe ₂），以努力研究它们在不同领域中的潜在应用以减少贵重Pt的使用。在此，通过使用第一性原理计算来研究单层 PtTe ₂上NO ₂、NO、NH ₃、H ₂ O、CO ₂、CO 和 CH ₄的吸附，以开发其作为气体传感器的潜在应用。在这些气体分子中，只有NO ₂分子可以吸附在PtTe _{2 上}具有合适的吸附强度和 0.4506 e 的表观电荷转移。我们使用非平衡格林函数 (NEGF) 方法进一步计算电流-电压 (I-V) 关系。传输特征表现出明显的响应，在单层 PtTe ₂上吸附NO ₂之前和之后 I-V 关系发生显着变化：当施加电压为 0.98 V 时，NO ₂吸附后电流明显增加 259% 。研究结果表明单层PtTe ₂是具有高选择性和灵敏度的NO ₂分子传感器的有希望的候选物。