The semi-hydrogenation(deuteration) of alkynes plays an essential role in high-value chemical production, and the reaction mechanism between H and D remains elusive. In this work, advanced microkinetic modeling is combined with the energetics from the first principles calculation to investigate the activity and selectivity of acetylene hydrogenation (acetylene-d2 deuteration) on Ag nanoparticles. By constructing a polyhedral model, it can be found that the olefin production on Ag nanoparticles converged when the size was at the diameter of 6 nm. Furthermore, it is found that the effective production rates are contributed by Ag(100) and Ag₅₅ (corner site). The temperature considerably affects the free reaction energy (ΔG) between hydrogenation and deuteration. Consistent with the experiment, our kinetic simulations indicate that hydrogenation gives rise to a reaction rate approximately 3 times larger than the TOF of deuteration.

炔烃的半氢化（氘化）在高价值化学品生产中起着至关重要的作用，而H和D之间的反应机理仍不清楚。在这项工作中，先进的微观动力学模型与第一性原理计算的能量学相结合，研究了银纳米粒子上乙炔氢化（乙炔-d2 氘化）的活性和选择性。通过构建多面体模型，可以发现当粒径为 6 nm 时，Ag 纳米粒子上的烯烃产量收敛。此外，发现有效生产率由 Ag(100) 和 Ag _55贡献（角落网站）。温度显着影响氢化和氘化之间的自由反应能 (ΔG)。与实验一致，我们的动力学模拟表明氢化产生的反应速率比氘化的 TOF 大大约 3 倍。