Mô phỏng Monte Carlo về sự hấp phụ carbon dioxide trên các vật liệu carbon tinh thể cao obtained by chemical synthesis

Adsorption - Tập 30 - Trang 39-50 - 2023
Alberto G. Albesa1
1INIFTA (Depto. de Química, Fac. Cs. Exactas, UNLP, CONICET), La Plata, Argentina

Tóm tắt

Trong nghiên cứu này, chúng tôi đã khảo sát, sử dụng mô phỏng Monte Carlo, khả năng hấp phụ và nhiệt độ hấp phụ isosteric của các vật liệu tinh thể mới được tổng hợp trong phòng thí nghiệm nhưng chưa được khám phá cho khả năng hấp phụ carbon dioxide. Các vật liệu này bao gồm các nón carbon (CNC), macrocycle xoắn (C68, C72), nanographene (COR, COR-Cl) và cánh quạt rylene (TPH, TPH-Se). Các vật liệu được đặc trưng bằng các đường đẳng nhiệt hấp phụ argon, cho thấy diện tích bề mặt riêng cao trong khoảng 958–2370 m2/g. Khả năng hấp phụ CO2 ở 273 K và 1 bar dao động từ 1,15 đến 3,71 mmol/g. Macrocycle xoắn C72 cho thấy thể tích vi mạch cao nhất và do đó khả năng hấp phụ carbon dioxide lớn nhất ở áp suất thấp. TPH-Se thể hiện khả năng cao nhất tại 1 bar do có các lỗ lớn hơn. Nhiệt độ hấp phụ làosteric nằm dưới 20 kJ/mol cho tất cả các vật liệu, thấp hơn so với than hoạt tính điển hình. Nghiên cứu này chứng minh tiềm năng của các loại carbon tinh thể trong việc thu giữ CO2 có chọn lọc và cung cấp cái nhìn sâu sắc về mối liên hệ giữa cấu trúc và tính chất hấp phụ.

Từ khóa

#hấp phụ #carbon dioxide #mô phỏng Monte Carlo #vật liệu carbon tinh thể #nhiệt độ hấp phụ isosteric

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