Hu Huimin, Choi Jin-Ho
College of Energy, Soochow Institute for Energy and Materials Innovations, Soochow University Suzhou 215006 China
Key Laboratory of Advanced Carbon Materials and Wearable Energy Technologies of Jiangsu Province, Soochow University Suzhou 215006 China.
RSC Adv. 2020 Oct 21;10(63):38484-38489. doi: 10.1039/d0ra08138h. eCollection 2020 Oct 15.
Owing to the synergetic effects of different two-dimensional (2D) materials, 2D heterostructures have recently attracted much attention in the field of catalysis. We present a first-principles study of hydrogen adsorption on the lateral heterostructure of graphene and -BN, and its potential application in the hydrogen evolution reaction. The density functional theory calculations in this study show that substantial charge transfer occurs at the heterostructure interfaces, which can enhance the H adsorption on the interfacial atoms. Consequently, the adsorption free energy Δ of the interfaces becomes close to zero, which is optimal for the hydrogen evolution reaction. The results also demonstrate that Δ decreases monotonically with increase in the p-band center, indicating that s-p hybridization plays a crucial role in determining the adsorption strength. These findings are expected to be broadly applicable to other 2D lateral heterostructures, providing a new strategy for hydrogen production.
由于不同二维（2D）材料的协同效应，二维异质结构最近在催化领域引起了广泛关注。我们对石墨烯和氮化硼横向异质结构上的氢吸附及其在析氢反应中的潜在应用进行了第一性原理研究。本研究中的密度泛函理论计算表明，在异质结构界面处发生了大量电荷转移，这可以增强氢在界面原子上的吸附。因此，界面的吸附自由能Δ接近零，这对于析氢反应是最优的。结果还表明，Δ随着p带中心的增加而单调降低，表明s-p杂化在决定吸附强度方面起着关键作用。这些发现有望广泛应用于其他二维横向异质结构，为制氢提供一种新策略。
