Tăng cường khả năng bắt giữ khí SO2 của M2(BDC)2TED (M = Mg, V, Co, or Ni) bằng nghiên cứu tính toán

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Tác giả: Thị Minh Thành Huỳnh, Lê Bảo Trân Nguyễn, Quang Vinh Nguyễn, Thị Xuân Huynh Nguyễn, Trương Mỹ Duyên Nguyễn, Văn Nghĩa Nguyễn

Ngôn ngữ: vie

Ký hiệu phân loại:

Thông tin xuất bản: Tạp chí Khoa học Trường Đại học Quy Nhơn, 2024

Mô tả vật lý: tr.10

Bộ sưu tập: Metadata

ID: 380707

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Along with finding and developing sustainable clean energy sources, environmental protection is highly urgent because the air is increasingly polluted by more and more toxic gases. In particular, the presence of toxic gas SO2 seriously affects human health. Therefore, removing toxic SO2 gas to clean the living environment is extremely urgent. Many technologies have been suggested to solve this, but they have not been effective yet. In recent years, the emergence of porous materials with ultra-large specific surface areas and ultra-high porosity has attracted the attention of scientists in SO2 capture. Among porous materials, metal-organic frameworks are intensely interested in adsorption, separation, and other potential applications. Herein, we select the porous materials M2(BDC)2TED (M = Mg, V, Co, Ni) to study the SO2 capture using simulation approaches. The research was performed at room temperature 298 K and pressure under 2.5 bar. Our results show that the order of metals gradually increasing the SO2 adsorption uptake in M2(BDC)2(TED) is Co <
Ni <
V <
Mg. Specifically, at 298 K and 2.5 bar, the amount of SO2 adsorption is about 16 mmol/g for Mg-MOF, and about 13 – 14 mol/g for the M-MOF (M = V, Ni, Co). The study also elucidated the influencing factors that enhance SO2 adsorption in M2(BDC)2TED, including adsorption isosteric heat, specific surface area, and pore volume. Noticeably, the specific surface areas and pore volumes of M-MOFs almost linearly enhance the SO2 capture capability at room temperature and low pressure. Furthermore, we also elucidate the orbital interaction nature between SO2 and M2(BDC)2(TED) MOFs in detail. Therein, the DOS peaks of the SO2 adsorbate mainly interact with the adsorbents' C and O p orbitals below the Fermi level.Cùng với việc phát triển các nguồn năng lượng sạch bền vững thì bảo vệ môi trường là vấn đề rất cấp thiết vì ô nhiễm không khí. Trong đó, SO2 ảnh hưởng nghiêm trọng đến sức khỏe con người. Do đó, việc loại bỏ SO2 làm sạch môi trường vô cùng cấp bách. Đã có rất nhiều công nghệ được đề xuất để giải quyết vấn đề này nhưng chưa thực sự hiệu quả. Sự nổi lên của vật liệu xốp có bề mặt riêng và tính xốp cực lớn đã thu hút nghiên cứu bắt giữ SO2. Trong đó, vật liệu khung hữu cơ kim loại rất được quan tâm trong hấp phụ, tách lọc và một số ứng dụng tiềm năng khác. Trong nghiên cứu này, nhóm M2(BDC)2TED (M = Mg, V, Co, Ni) được chọn để nghiên cứu khả năng bắt giữ SO2 bằng phương pháp mô phỏng tại 298 K và áp suất đến 2,5 bar. Kết quả chỉ ra lượng SO2 hấp phụ trong M2(BDC)2(TED) (or M-MOF) theo thứ tự: Co <
Ni <
V <
Mg. Tại 298 K và 2,5 bar, lượng hấp phụ SO2 lớn nhất với 16 mmol/g cho Mg-MOF và 13 – 14 mmol/g cho các M-MOF còn lại. Nghiên cứu cũng làm sáng tỏ các yếu tố làm tăng cường hấp phụ SO2 trong M-MOF gồm nhiệt hấp phụ, diện tích bề mặt riêng (SSA) và thể tích rỗng (Vp). Kết quả cho thấy khả năng bắt giữ SO2 tăng gần tuyến tính theo SSA và Vp. Hơn nữa, bản chất tương tác giữa các DOS của SO2 với M2(BDC)2(TED) cũng được làm sáng tỏ. Các DOS của SO2 chủ yếu tương tác với quỹ đạo p của C và O trong M-MOF ở dưới mức Fermi.

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