‘Green hydrogen’ can be one of the promising energy technologies in near future. Therefore, the importance of discovering the efficient electrocatalysts for hydrogen generation can never be refuted. The present work demonstrates a facile, ultrafast (60 s) microwave-assisted synthesis approach to develop an electrocatalyst of molybdenum sulfotelluride on graphene support, which is denoted as MoS_xTe_y/Gr. The abundant interfaces in hybrid nanostructure of MoS_xTe_y/Gr enable more exposed active sites for electrochemical reaction, facilitating the ion and charge transport activities. Among the resultant nanocomposites with different elemental ratios of Mo, S and Te, the MoS_0.46Te_0.58/Gr exhibits the best hydrogen evolution property with a low overpotential of 62.2 mV at 10 mA cm⁻², a small Tafel slope of 61.1 mV dec⁻¹, and long–term stability in 0.5 M H₂SO₄ electrolyte. Moreover, the tool of periodic plane-wave density functional theory (DFT) has been used to elucidate hydrogen binding energetics on various molybdenum sulfotelluride (stoichiometric and non-stoichiometric molybdenum-rich) on graphene nanocomposite systems. According to the computational results, high-performing catalytically active sites are found to be comprised of primarily exposed Mo atoms, thus showing Mo enrichment as a potential method for electrocatalyst engineering. Furthermore, in a volcano plot constructed with both computational and experimental values, the position of the MoS_0.46Te_0.58/Gr nanocomposite is found to be close to the apex with near thermoneutral catalytic activity.

在不久的将来，“绿色氢”可能是很有前途的能源技术之一。因此，发现有效的制氢电催化剂的重要性是不容否认的。目前的工作展示了一种简便、超快 (60 s) 微波辅助合成方法，用于开发石墨烯载体上硫磺化钼的电催化剂，表示为 MoS _x Te _y /Gr。MoS _x Te _y /Gr混合纳米结构中丰富的界面使更多暴露的活性位点用于电化学反应，促进离子和电荷传输活动。在得到的具有不同 Mo、S 和 Te 元素比的纳米复合材料中，MoS _0.46 Te _0.58/Gr 表现出最好的析氢特性，在 10 mA cm ^-2时具有62.2 mV 的低过电位、61.1 mV dec ^-1的小塔菲尔斜率以及在 0.5 MH ₂ SO _{4 中的}长期稳定性电解质。此外，周期性平面波密度泛函理论 (DFT) 工具已被用于阐明石墨烯纳米复合材料系统上各种硫磺化钼（化学计量和非化学计量富钼）的氢结合能量学。根据计算结果，发现高性能催化活性位点主要由暴露的钼原子组成，因此富集钼是一种潜在的电催化剂工程方法。此外，在由计算值和实验值构建的火山图中，发现MoS _0.46 Te _0.58 /Gr 纳米复合材料的位置靠近具有接近热中性催化活性的顶点。