MgO-decorated carbon nanotubes for CO2 adsorption: first principles calculations

The global greenhouse effect makes it urgent to deal with the increasing greenhouse gases.In this paper the performance of MgO-decorated carbon nanotubes for CO 2 adsorption is investigated through first principles calculations.The results show that the MgO-decorated carbon nanotubes can adsorb CO 2 well and are relatively insensitive to O 2 and N 2 at the same time.The binding energy arrives at 1.18 eV for the single-MgO-decorated carbon nanotube adsorbing one CO 2 molecule,while the corresponding values for O 2 and N 2 are 0.55 eV and 0.06 eV,respectively.In addition,multi-molecule adsorption is also proved to be very satisfactory.These results indicate that MgO-decorated carbon nanotubes have great potential applications in industrial and environmental processes.     

Electron-mediated ferromagnetism in Fe-doped InP: Theory and experiment

We report on the electron-mediated ferromagnetism in Fe-doped InP from both first-principles calculations and experiments. Theoretically, based on the spin-polarized density functional theory within the Heyd-Scuseria-Ernzerhof (HSE03) approach, we systematically investigate the magnetic properties of Fe-doped InP and predict the existence of electron-mediated ferromagnetism. Experimentally, by diffusing Fe into the n-type InP wafer with thermal annealing at 800 C, we observe room-temperature ferromagnetism in InP:Fe, which is in agreement with the theoretical prediction.     

Ni与钇稳定的氧化锆(111)表面相互作用以及界面活性的第一性原理研究

采用基于密度泛函理论的第一性原理方法, 系统研究了Ni原子在钇稳定的氧化锆(YSZ)(111)和富氧的YSZ(YSZ+O)(111)表面不同位置的吸附, 以及CO和O₂分子在Ni₁(单个镍原子)/YSZ和Ni₁/YSZ+O表面吸附的几何与电子结构特征. 结果表明: 1) 单个Ni原子倾向于吸附在O原子周围, 几乎不吸附在Y原子周围, 且Ni原子在氧空位上吸附最稳定; 2)和YSZ相比, 单个Ni原子在YSZ+O表面易发生氧化现象, Ni原子失去1.06 e电子, 被氧化成了Ni⁺, 吸附能力更强; 3)被氧化的Ni催化活性大幅下降, 大大减弱了表面对O₂和CO等燃料气体的吸附作用.