B40 fullerene: An efficient material for CO2 capture, storage and separation
B40 fullerene: An efficient material for CO2 capture, storage and separation
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B40富勒烯：用于二氧化碳捕获、储存和分离的高效材料
DOI：
10.1016/j.cap.2015.06.008
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发表时间：
2015-09-01
影响因子：
2.4
通讯作者：
Li, Youyong
中科院分区：
文献类型：
--
作者：
Dong, Huilong;Lin, Bin;Li, Youyong
新型纳米材料有望用于CO2的捕获、储存和分离。通过密度泛函计算，我们发现新发现的B-40富勒烯是一个合适的候选者。CO2与B-40在特定位置形成稳定的化学吸附，这一点被B-40（CO2）络合物的高吸附能、大的电荷转移和动力学可行性所证实。B4（0）具有较强的化学吸附能力，对CO2的吸附容量高达13.87 mmol/g。此外，B-40对CO2显示出良好的选择性，并且在从气体混合物如CO2/N-2、CO2/H-2和CO2/CH 4中分离CO2方面是有效的。(C)2015 Elsevier B. V.版权所有。
Novel nanomaterials are promising for capture, storage and separation of CO2. By density functional calculations, we find that the newly discovered B-40 fullerene is a suitable candidate. CO2 forms stable chemisorptions with B-40 on specific sites, which is validated by the high adsorption energy, large charge transfer, and kinetic feasibility for B-40(CO2) complexes. Due to the strong chemisorption, B4(0) shows high adsorption capacity for CO2 (up to 13.87 mmol/g). In addition, B-40 shows good selectivity for CO2 and is efficient in separating it from gas mixtures like CO2/N-2, CO2/H-2, and CO2/CH4. (C) 2015 Elsevier B.V. All rights reserved.