Nghiên cứu khả năng hấp phụ và tách lọc carbon dioxide của vật liệu MIL-53(Cr) bằng phương pháp mô phỏng cổ điển=A classical simulation study for carbon dioxide adsorption and separation capacity of MIL-53(Cr)

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Tác giả: Lê Bảo Trân Nguyễn, Ngọc Khoa Trường Nguyễn, Thị Xuân Huynh Nguyễn, Thị Diễm Thanh Trần

Ngôn ngữ: vie

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

Mô tả vật lý: tr.9

Bộ sưu tập: Metadata

ID: 483030

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Carbon dioxide (CO2) concentrations are increasing, threatening global warming limits and leading to an alarming impact on the environment and human health. Therefore, reducing or converting CO2 into high-value chemicals is necessary. In recent decades, CO2 capture and separation based on the adsorption of highly porous materials, especially metal-organic framework (MOF) materials, has become very attractive. Among MOFs, MIL material, notably MIL-53(Cr), has been a top concern for its noteworthy adsorption and separation capacity due to its thermal stability, ultra-high specific surface, open metal sites, and more. Therefore, this work mainly uses grand canonical Monte Carlo simulation, a classical molecular simulation method, to calculate the amount of gas adsorbed in MIL-53(Cr) and study CO2 adsorption and CO2/H2 separation capacity in the mixture of hydrogen (H2) and CO2 at room temperatures and low pressures below 50 bar via adsorption isotherms. This research explored the high CO2 adsorption capacity and the impressive CO2/H2 selectivity of MIL-53(Cr). For pure CO2, the absolute CO2 uptake in MIL-53(Cr) is 9.18 mmol/g at 298 K and 50 bar. Besides, the maximum CO2/H2 selectivity of MIL-53(Cr) is 116 at 298 K. Remarkably, the CO2/H2 mole fraction has almost no effect on the value of the maximum SO2/H2 separation, , but leads to the change of pressure reaching . Furthermore, reducing the temperature significantly increases the separation capacity of CO2/H2
specifically, 245 when the temperature drops to 273 K.Nồng độ khí CO2 đang tăng rất nhanh đe dọa sự nóng lên toàn cầu, cảnh báo đến môi trường và sức khỏe của con người. Do đó, việc làm giảm hoặc chuyển đổi CO2 thành các hợp chất có giá trị là hết sức cấp thiết. Trong những thập kỷ gần đây, việc ứng dụng các vật liệu có độ xốp cao như vật liệu khung hữu cơ kim loại (MOF) để hấp phụ và tách lọc khí CO2 đang rất thu hút. Trong nhóm MOF, vật liệu MIL, điển hình là MIL-53(Cr) rất được chú ý với khả năng hấp phụ và tách lọc cao nhờ vào tính ổn định nhiệt, diện tích bề mặt riêng rất lớn và chứa các vị trí kim loại mở, v.v. Do vậy, nghiên cứu này sử dụng chính phương pháp mô phỏng Monte Carlo chính tắc lớn, một phương pháp mô phỏng phân tử cổ điển, để tính lượng khí hấp phụ trong MIL-53(Cr) và làm sáng tỏ khả năng hấp phụ CO2 và tách lọc CO2/H2 ở nhiệt độ phòng và áp suất dưới 50 bar. Kết quả chỉ ra khả năng hấp phụ CO2 và tách lọc CO2/H2 của MIL-53(Cr) được đánh giá cao. Cụ thể, lượng khí hấp phụ CO2 tinh khiết trong MIL-53(Cr) đạt đến 9,18 mmol/g ở 298 K và 50 bar. Độ tách lọc CO2/H2 lớn nhất, của MIL-53(Cr) đạt 116 ở 298 K. Nghiên cứu cũng chỉ ra tỉ lệ mol CO2:H2 gần như không làm thay đổi giá trị mà chỉ làm thay đổi áp suất đạt đó. Hơn nữa, việc giảm nhiệt độ cũng làm tăng đáng kể khả năng tách lọc khí CO2/H2, cụ thể = 245 khi giảm nhiệt độ đến 273 K.

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