富硼增强硼-碳-氮化物杂化纳米管的环境二氧化碳捕获和储存,Journal of Materials Chemistry A

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富硼增强硼-碳-氮化物杂化纳米管的环境二氧化碳捕获和储存
Journal of Materials Chemistry A ( IF 10.7 ) Pub Date : 2023-07-10 , DOI: 10.1039/d3ta01800h
Fatemeh Ershadi Moghaddam ₁ , Farzaneh Shayeganfar _{1,

2} , Ali Ramazani ₃

Affiliation

作为最具挑战性的温室气体，二氧化碳（CO ₂）排放量的增加被认为是全球变暖和海洋酸化的主要原因。已经应用针对CO ₂人为排放的不同策略来捕获和减少CO ₂对大气的影响。为此，我们通过实施基于密度泛函理论（DFT）的从头算方法，研究了CO _{2在硼-碳-氮化物（BCN）杂化纳米管的富硼结构上的吸附。}研究了三种不同的富硼 BC ₂ N、BC ₄ N 和平行 BCN (p-BCN) 纳米管作为捕获和封存 CO _2的宿主。计算分析表明，富硼BC ₄ N纳米管以物理方式吸附CO ₂，而富硼BC ₂ N和p-BCN纳米管则同时发生化学吸附和物理吸附。在化学吸附过程中，线性CO ₂分子弯曲，由于氧和硼原子轨道混合导致CO ₂和纳米管之间的电子回授，在富硼纳米管中的氧和硼反位(B _{N )之间形成新的键。}此外，我们的研究结果表明，富硼BC ₂ N纳米管的灵敏度因子（SF）和吸附能高于其他杂化纳米管和CO ₂室温下的自由能。详细阐述主体材料的稳定性和回收挑战表明，富硼杂化纳米管可能是在环境条件下捕获CO ₂的良好候选者。

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Boron-rich enhanced ambient CO2 capture and storage of boron–carbon–nitride hybrid nanotubes

Increasing carbon dioxide (CO₂) emissions as the most challenging greenhouse gas is considered as a major cause of global warming and ocean acidification. Different strategies against anthropogenic emissions of CO₂ have been applied to capture and reduce the CO₂ effect on the atmosphere. To this end, we study the adsorption of CO₂ on boron-rich structures of boron–carbon–nitride (BCN) hybrid nanotubes by the implementation of an ab initio approach based on density functional theory (DFT). Three different boron-rich BC₂N, BC₄N, and parallel BCN (p-BCN) nanotubes are investigated as hosts for the capture and sequestration of CO₂. The analysis of calculations shows that the boron-rich BC₄N nanotube adsorbs CO₂ physically, while in the boron-rich BC₂N and p-BCN nanotubes, both chemisorption and physisorption occurred. In the chemisorption process, a linear CO₂ molecule is bent over, and a new bond is formed between oxygen and boron antisite (B_N) in boron-rich nanotubes due to electron back donation between CO₂ and nanotubes as a result of orbital mixing of oxygen and boron atoms. Moreover, our findings show that the sensitivity factor (SF) and adsorption energy for boron-rich BC₂N nanotubes are higher than those of other hybrid nanotubes and CO₂ free energy at room temperature. Elaborating on the stability and recycling of host material challenges suggests that the boron-rich hybrid nanotubes could be a good candidate for capturing CO₂ under ambient conditions.

更新日期：2023-07-10

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