Wang Guanya, Zheng Kai, Huang Yexiong, Yu Jiabing, Wu Huan, Chen Xianping, Tao Lu-Qi
School of Electrical Engineering and State Key Laboratory of Power Transmission Equipment & System Security and New Technology, Chongqing University, Chongqing, China.
College of Optoelectronic Engineering and Key Laboratory of Optoelectronic Technology & Systems Education Ministry of China, Chongqing University, Chongqing, China.
Phys Chem Chem Phys. 2020 May 6;22(17):9368-9374. doi: 10.1039/d0cp00714e.
Nowadays, climate problems caused by greenhouse gases are becoming more and more serious. Motivated by reducing carbon dioxide emissions from fossil fuel power generation, scientists are devoting themselves to developing novel materials or technologies for capturing carbon dioxide. Nanostructure materials, which show great potential for this application, have come to the attention of scientists. Herein, the effects of doping an aluminum atom (replacing one boron atom by one aluminum one) on the adsorption of carbon dioxide on boron nitride nanosheets are theoretically investigated through computational analysis based on density functional theory. The results show that the binding between oxygen and aluminum atoms, which comes from classical Lewis base (CO2)-Lewis acid (Al) interactions, can provide a considerable gain to the mutual effect between the carbon dioxide molecule and the doped substrate. Compared with pristine boron nitride nanosheets, the adsorption energy value of the carbon dioxide molecule is markedly increased to 0.4784 eV (about 2.5-fold) after the doping process, which is in the range of the ideal adsorption energy of 0.415-0.829 eV. More importantly, the essence of physisorption signifies that carbon dioxide can be released by means of specific physical desorption, and, sequentially, this is more conducive for achieving reversible adsorption.
如今，由温室气体引起的气候问题日益严峻。受减少化石燃料发电二氧化碳排放的驱动，科学家们致力于开发用于捕获二氧化碳的新型材料或技术。在该应用中展现出巨大潜力的纳米结构材料已引起科学家们的关注。在此，基于密度泛函理论通过计算分析从理论上研究了掺杂铝原子（用一个铝原子取代一个硼原子）对二氧化碳在氮化硼纳米片上吸附的影响。结果表明，源于经典路易斯碱（CO₂）-路易斯酸（Al）相互作用的氧与铝原子之间的结合，可为二氧化碳分子与掺杂基底之间的相互作用带来可观的增益。与原始氮化硼纳米片相比，掺杂后二氧化碳分子的吸附能值显著增加至0.4784 eV（约为2.5倍），处于理想吸附能0.415 - 0.829 eV范围内。更重要的是，物理吸附的本质意味着二氧化碳可通过特定的物理解吸方式释放，进而更有利于实现可逆吸附。
