Khảo sát sự hấp phụ của phân tử carbon monoxide trên bề mặt hợp kim ruthenium-cobalt bằng lý thuyết phiếm hàm mật độ
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Abstract
In this study, density functional theory was used to investigate the adsorption of carbon monoxide on the surface of a ruthenium-cobalt alloy. Samples were simulated using VESTA software. VASP was used to optimize the structure and calculate the energy. In addition, the adsorption distance and the electronic interaction between carbon monoxide and a substrate were determined. The results identified the optimal adsorption location for CO on the RuCo surface. This research contributes to completing the overall picture of CO adsorption on the surface of catalysts used for direct methanol fuel cells.
Tóm tắt
Trong nghiên cứu này, lý thuyết phiếm hàm mật độ được sử dụng để khảo sát sự hấp phụ của phân tử carbon monoxide (CO) trên bề mặt hợp kim ruthenium-cobalt (RuCo). Các mẫu hấp phụ được tạo bởi phần mềm VESTA. Phần mềm VASP được sử dụng để tối ưu hóa cấu trúc và tính toán năng lượng. Bên cạnh đó, khoảng cách hấp phụ và tương tác điện tử giữa phân tử CO với đế cũng được xác định. Kết quả tìm ra được vị trí mà CO hấp phụ tốt nhất trên bề mặt RuCo. Nghiên cứu này góp phần vào việc hoàn thiện bức tranh tổng thể về sự hấp phụ của khí CO lên bề mặt các chất xúc tác có tiềm năng ứng dụng vào pin nhiên liệu methanol.
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