Khảo sát khả năng kháng ngộ độc carbon monoxide trên bề mặt platinum và platinum-ruthenium bằng mô phỏng và thực nghiệm
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Abstract
In this study, the adsorption of carbon monoxide (CO) on the surface of platinum (Pt) and platinum-ruthenium alloy (PtRu) nanoparticles was investigated by simulation using density functional theory (DFT) and cyclic voltammetry (CV) measurement. The simulation results show that the adsorption energies of CO on Pt and PtRu surfaces are -2.03 and -1.86 eV, respectively. This proves that the CO molecule adsorbed on the Pt surface more strongly than on the PtRu surface. The results of CV measurement also show that the jf/jr ratio of PtRu (7.2) is 2.9 times higher than that of Pt (2.5). This once again confirms that adding ruthenium to platinum will help increase the resistance to CO tolerance. Furthermore, the experimental results are also completely consistent with the simulation results.
Tóm tắt
Trong nghiên cứu này, sự hấp phụ của carbon monoxide (CO) lên bề mặt hạt nano platinum (Pt) và hạt nano hợp kim platinum-ruthenium (PtRu) được khảo sát bằng mô phỏng sử dụng lý thuyết phiếm hàm mật độ (DFT) và thực nghiệm đo thế vòng tuần hoàn (CV). Kết quả mô phỏng cho thấy năng lượng hấp phụ của CO trên bề mặt Pt và PtRu lần lượt là -2,03 và -1,86 eV. Điều này chứng tỏ phân tử CO hấp phụ trên bề mặt Pt mạnh hơn trên bề mặt PtRu. Kết quả đo CV của hai loại xúc tác trong dung dịch methanol-sulfuric acid cũng cho thấy tỷ số jf/jr của PtRu (7,2) cao hơn 2,9 lần so với Pt (2,5). Điều này một lần nữa khẳng định, khi thêm kim loại ruthenium vào platinum sẽ giúp tăng khả năng kháng ngộ độc CO của chất xúc tác. Đồng thời, kết quả thực nghiệm cũng hoàn toàn phù hợp với kết quả mô phỏng.
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