Tính Toán Lý Thuyết Khối Đặc Để Đánh Giá FePS3 Như Một Anode Tiềm Năng Cho Pin Ion Mg

Transactions of Tianjin University - Tập 26 - Trang 248-255 - 2020
Yu Cao1, Fusheng Pan1,2, Huili Wang1, Zhanxu Yang3, Jie Sun1,2
1Key Laboratory for Green Chemical Technology of Ministry of Education, School of Chemical Engineering and Technology, Tianjin University, Tianjin, China
2State Key Laboratory of Organic-Inorganic Composites, Beijing University of Chemical Technology, Beijing, China
3College of Chemistry, Chemical Engineering and Environment Engineering, Liaoning Shihua University, Fushun, China

Tóm tắt

FePS3, một vật liệu 2D lớp cổ điển với hợp chất phốt pho chuyển tiếp trong phân tử ba chalcogen, đã được nghiên cứu như một vật liệu anode cho pin ion Mg. Chúng tôi đã sử dụng lý thuyết hàm mật độ để tính toán các đặc tính lưu trữ Mg của FePS3, bao gồm năng lượng hấp phụ Mg, dung lượng lý thuyết, điện áp trung bình, rào cản khuếch tán, thay đổi thể tích, và độ dẫn điện. Dung lượng lý thuyết của lớp đơn FePS3 là 585,6 mA h/g với điện áp trung bình tương đối thấp là 0,483 V (so với Mg/Mg2+), điều này thuận lợi cho mật độ năng lượng cao. Sự thay đổi thể tích nhẹ và độ dẫn điện tốt của FePS3 khối cũng có lợi cho sự ổn định của điện cực trong quá trình sạc/xả.

Từ khóa

#FePS3 #pin ion Mg #lý thuyết hàm mật độ #dung lượng lý thuyết #độ dẫn điện #ổn định điện cực.

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