Adsorption of molecular oxygen on VIIIB transition metal-doped graphene: A DFT study
Adsorption of molecular oxygen on VIIIB transition metal-doped graphene: A DFT study
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DOI：
10.1142/s0217984914502376
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发表时间：
2014-12-10
影响因子：
1.9
通讯作者：
Seifi, M.
中科院分区：
文献类型：
--
作者：
Nasehnia, F.;Seifi, M.
采用密度泛函理论（DFT）方法研究了三重态氧分子在Fe、Co、Ni、Ru、Rh、Pd、OS、Ir和Pt掺杂的石墨烯上的吸附.计算结果表明，O-2分子在掺杂石墨烯片上发生了化学吸附，吸附能在-0.653 ~-1.851 eV之间，吸附过程是不可逆的. Mulliken原子电荷分析表明，掺杂石墨烯片的电荷转移到O-2分子上。电荷转移量在0.375 ~ 0.650e（-）之间，表明结构电导发生了很大的变化。这些结果意味着O2吸附对过渡金属掺杂的石墨烯结构的影响可以改变使用这些材料作为有毒气体（一氧化碳、氟化氢等）的可能性。传感器.
Adsorption of molecular oxygen with a triplet ground state on Fe-, Co-, Ni-, Ru-, Rh-, Pd-, OS-, Ir-and Pt-doped graphene is studied using density functional theory (DFT) calculations. The calculations show that O-2 molecule is chemisorbed on the doped graphene sheets with large adsorption energies ranging from -0.653 eV to -1.851 eV and the adsorption process is irreversible. Mulliken atomic charge analysis of the structure shows that charge transfer from doped graphene sheets to O-2 molecule. The amounts of transferred charge are between 0.375e-to 0.650e(-), indicating a considerable change in the structures conductance. These results imply that the effect of O2 adsorption on transition metal-doped graphene structures can alter the possibility of using these materials as a toxic-gas (carbon monoxide, hydrogen fluoride, etc.) sensor.