Rupp Caroline J, Chakraborty Sudip, Anversa Jonas, Baierle Rogério J, Ahuja Rajeev
Departamento de Física, Universidade Federal de Santa Maria , Santa Maria, CEP 97105-900, Rio Grande do Sul, Brazil.
Condensed Matter Theory Group, Department of Physics and Astronomy, Uppsala University , Box 516, Uppsala S-75120, Sweden.
ACS Appl Mater Interfaces. 2016 Jan 20;8(2):1536-44. doi: 10.1021/acsami.5b11513. Epub 2016 Jan 8.
We have undertaken first-principles electronic structure calculations to show that the chemical functionalization of two-dimensional hydrogenated silicene (silicane) and germanene (germanane) can become a powerful tool to increase the photocatalytic water-splitting activity. Spin-polarized density functional theory within the GGA-PBE and HSE06 types of exchange correlation functionals has been used to obtain the structural, electronic, and optical properties of silicane and germanane functionalized with a series of nonmetals (N, P, and S), alkali metals (Li, Na, and K) and alkaline-earth metals (Mg and Ca). The surface-adsorbate interaction between the functionalized systems with H2 and O2 molecules that leads to envisaged hydrogen and oxygen evolution reaction activity has been determined.
我们进行了第一性原理电子结构计算，结果表明二维氢化硅烯（硅烷）和锗烯（锗烷）的化学功能化可成为提高光催化水分解活性的有力工具。采用广义梯度近似（GGA）- 佩德韦 - 伯克 - 恩泽霍夫（PBE）和HSE06类型的交换相关泛函下的自旋极化密度泛函理论，来获得用一系列非金属（N、P和S）、碱金属（Li、Na和K）以及碱土金属（Mg和Ca）功能化的硅烷和锗烷的结构、电子和光学性质。已确定功能化体系与H2和O2分子之间的表面吸附质相互作用，这种相互作用导致了预期的析氢和析氧反应活性。
