Adsorption of H2S on graphane decorated with Fe, Co and Cu: a DFT study

作者：Zhou, Qingxiao^*; Su, Xiangying; Ju, Weiwei; Yong, Yongliang; Li, Xiaohong; Fu, Zhibing; Wang, Chaoyang

来源：RSC Advances, 2017, 7(50): 31457-31465.

DOI：10.1039/c7ra04905f

• DENSITY-FUNCTIONAL THEORY
• GRAPHENE SHEETS
• DOPED GRAPHENE
• HYDROGENATION
• MOLECULES
• ADATOMS
• NH3

Herein, density functional theory (DFT) calculations were performed to investigate the adsorption of a H2S molecule on the surface of hydrogenated graphene (graphane). In our results, we found that the appearance of an H-vacancy significantly improved the reactivity of graphane due to the unpaired electrons of the vacancy site. However, small adsorption energy and low charge transfer indicated that the interaction between the H2S molecule and the pure H-vacancy-defected graphane occurred via physisorption. By introducing transition-metal dopants (Fe, Co, and Cu), the adsorption process of the H2S molecule changed to chemisorption. Furthermore, the adsorption of H2S induced a decrease in the band gaps, which could be seen as signal for the detection of H2S gas.

• 出版日期2017
• 单位中国工程物理研究院激光聚变研究中心; 四川大学; 中国工程物理研究院; 河南大学