Study the single-atom Mn-doped catalysts on boron nitride sheet surface as cathode for oxygen reduction reaction in proton- exchange membrane fuel cells

doi:10.1016/j.scp.2023.101115

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標題:	Study the single-atom Mn-doped catalysts on boron nitride sheet surface as cathode for oxygen reduction reaction in proton- exchange membrane fuel cells
作者:	Hsu, Chou-Yi Saraswat, Shelesh Krishna Lagum, Abdelmajeed Adam Al-Ma'abreh, Alaa M. Molani, Farzad Al-Musawi, Tariq J. Mohamed, A. M. A. Kadhim, Mustafa M.
貢獻者:	Chia Nan Univ Pharm & Sci, Dept Pharm GLA Univ, Dept Elect & Commun Isra Univ, Fac Engn, Dept Civil Engn Isra Univ, Fac Sci, Chem Dept Islamic Azad Univ, Dept Chem Al Mustaqbal Univ Coll, Bldg & Construction Tech Engn Dept Suez Univ, Fac Petr & Min Engn, Dept Met & Mat Engn Al Farahidi Univ, Med Lab Tech Dept
關鍵字:	Oxygen reduction reaction Adsorption energy Thermodynamic Fuel cells
日期:	2023
上傳時間:	2024-12-25 11:04:14 (UTC+8)
出版者:	ELSEVIER
摘要:	An important subject in improvement of polymer electrolyte membrane fuel cells (FCs) is slug-gish kinetics of cathodic oxygen reduction reaction (ORR). In present work, Mn-doped vacancy boron nitride nanosheet has been offered as a noble-metal-free and efficient electrocatalyst for ORR process in fuel cells employing DFT computation. It is discovered that adsorption energy (Eads) values on Mn-N active site of selected catalysts enhance in order of: H2O > H2O2 > O2 > OOH > OH > O. For all intermediates containing oxygen, there is almost a consistent trend in Eads alteration. A slight thermodynamic force drives H2O2 formation and considerable ones for reduction of OOH into O* (or to 2OH) indicate that 4e- pathway is more useful compared to 2e- pathway. Besides, from thermodynamic point of view, final stage of re-duction (OH + H+ + e- & RARR; H2O + *) within the highest value of & UDelta;G for Mn-doped vacancy BN catalyst is rate-determining step (RDS). A larger HOMO-LUMO gap or a manganese d-band center remote from Fermi level indicates that catalyst doesn't favor adsorption of oxygen-containing species, which in turn results in higher ORR performance.
關聯:	Sustainable Chemistry And Pharmacy, v.33, Article 101115
顯示於類別:	[藥學系(所)] 期刊論文

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