Luo Wenwei, Wang Hewen, Wang Zhiqiang, Liu Gang, Liu Sanqiu, Ouyang Chuying
Department of Physics, Laboratory of Computational Materials Physics, Jiangxi Normal University, Nanchang, 330022, China.
College of Chemistry and Chemical Engineering, Hubei Key Laboratory for Processing and Application of Catalytic Materials, Huanggang Normal University, Huanggang, 438000, China.
Phys Chem Chem Phys. 2020 Apr 29;22(16):8864-8869. doi: 10.1039/d0cp01020k.
A first-principles calculation was performed to investigate the switchable CO2 capture on χ3-borophene by injecting/removing the extra electrons. The results show that the CO2 adsorption energy on the neutral χ3-borophene is 0.150 eV. After extra 2.5 e are injected, the adsorption energy is raised up to 0.802 eV, showing a significant enhancement with the change from the physical adsorption to chemical adsorption. Furthermore, both the CO2 capture and release processes are exothermic reactions involving injecting/removing extra electrons. χ3-borophene possesses a metallic electronic structure, which is conducive to the injection of extra electrons. The minimum charge density for CO2 capture on the negatively charged χ3-borophene is 1.6 × 1014 e cm-2. The CO2 capture capacity of χ3-borophene is 4.09 × 1014 cm-2. Finally, we study the selectivity of negatively charged χ3-borophene. The results show that the negatively-charged χ3-borophene possesses a high selectivity for CO2 from its mixtures with CO, CH4, NH3, N2, H2S, and H2. χ3-borophene is a new promising charge-modulated switchable CO2 capture material with good stability, high CO2 capture capacity, high selectivity, and excellent electrical conductivity.
通过注入/移除额外电子，进行了第一性原理计算以研究χ3-硼烯上可切换的二氧化碳捕获。结果表明，中性χ3-硼烯上二氧化碳的吸附能为0.150电子伏特。注入额外的2.5个电子后，吸附能提高到0.802电子伏特，显示出从物理吸附到化学吸附的显著增强。此外，二氧化碳的捕获和释放过程都是涉及注入/移除额外电子的放热反应。χ3-硼烯具有金属电子结构，有利于额外电子的注入。带负电的χ3-硼烯上捕获二氧化碳的最小电荷密度为1.6×1014电子/平方厘米。χ3-硼烯的二氧化碳捕获容量为4.09×1014/平方厘米。最后，我们研究了带负电的χ3-硼烯的选择性。结果表明，带负电的χ3-硼烯对其与一氧化碳、甲烷、氨、氮气、硫化氢和氢气的混合物中的二氧化碳具有高选择性。χ3-硼烯是一种新型的有前途的电荷调制可切换二氧化碳捕获材料，具有良好的稳定性、高二氧化碳捕获容量、高选择性和优异的导电性。
