Several binary sulfides are used for sensing of gases such as NH₃, NO₂, and H₂, but not for H₂S, especially at room temperature, because of the relative inactivity of metal sulfide surface bonds for this gas. The situation can be entirely different in the ternary case, however, due to the possible synergy of interactions involving dual cation surface chemistry. This is borne out by the present work wherein the Cu₃SnS₄ material, the Cu‐rich ternary sulfide used for the first time in the gas sensing context, not only senses H₂S at room temperature but also remarkably does so with high selectivity and stability. Thus, a combined experimental and computer modeling study on the use of nanocrystalline orthorhombic Cu₃SnS₄ phase is reported for H₂S sensing. The material shows sensitivity for a wide range of H₂S concentrations (from 10 to 2000 ppm). The performance of the sensing device fabricated on Kapton substrate remains intact even after several days and multiple bending cycles. Importantly, these experimental findings are consistent with the results of density functional theory calculations for binding energies for different gases, namely, H₂S, NO₂, NH₃, and CO, on Cu₃SnS₄ surface.

中文翻译：

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Cu3SnS4纳米颗粒膜气体传感的组合实验与计算研究：室温H2S传感的高选择性，稳定性和可逆性

几种二元硫化物用于感测诸如NH ₃，NO ₂和H ₂之类的气体，但不适用于H ₂ S，特别是在室温下，这是因为金属硫化物表面键对于该气体的相对惰性。然而，由于涉及双阳离子表面化学的相互作用可能协同作用，在三元情况下情况可能完全不同。当前的工作证明了这一点，其中在气体检测环境中首次使用的Cu ₃ SnS ₄材料（富含铜的三元硫化物）不仅可检测H _2，S在室温下也具有很高的选择性和稳定性。因此，报道了使用纳米晶正交Cu ₃ SnS ₄相进行H ₂ S感测的组合实验和计算机模型研究。该材料显示出对各种H ₂ S浓度（10至2000 ppm）的敏感性。即使经过几天和多次弯曲循环，在Kapton基板上制造的传感设备的性能仍保持不变。重要的是，这些实验结果与密度函数理论计算的结果不同，该函数用于计算Cu上不同气体（H ₂ S，NO ₂，NH ₃和CO）的结合能₃ SnS ₄表面。