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B40 fullerene: An efficient material for CO2 capture, storage and separation
Huilong Dong,Bin Lin,Keith Gilmore,Tingjun Hou,Shuit-Tong Lee,Youyong Li 한국물리학회 2015 Current Applied Physics Vol.15 No.9
Novel nanomaterials are promising for capture, storage and separation of CO2. By density functional calculations, we find that the newly discovered B40 fullerene is a suitable candidate. CO2 forms stable chemisorptions with B40 on specific sites, which is validated by the high adsorption energy, large charge transfer, and kinetic feasibility for B40(CO2) complexes. Due to the strong chemisorption, B40 shows high adsorption capacity for CO2 (up to 13.87 mmol/g). In addition, B40 shows good selectivity for CO2 and is efficient in separating it from gas mixtures like CO2/N2, CO2/H2, and CO2/CH4.
Zhaoran Wang,Huilong Dong,Xiaohui Yu,Yujin Ji,Tingjun Hou,Youyong Li 한국물리학회 2017 Current Applied Physics Vol.17 No.12
Porous monolayer materials have been proven potential for gas separation and purification, because of their natural pathways of controllable sizes and well-ordered distribution. In this work, a novel material, two-dimensional (2D) porous polyphthalocyanine (PPc) is investigated by density functional theory (DFT) simulations for separating NH3 from H2 and N2 during ammonia synthesis process. Based on the calculated diffusion barriers through transition state search, we demonstrate that 2D PPc is able to offer high selectivity (107) of (H2, N2)/NH3 at room temperature. Further molecular dynamics (MD) simulation also indicates that the 2D PPc can effectively separate NH3 from H2 and N2. Thus the 2D PPc is promising for the practical applications of synthetic ammonia process.