Journal ArticleDOI
High-Throughput Calculation Investigations on the Electrocatalytic Activity of Codoped Single Metal–Nitrogen Embedded in Graphene for ORR Mechanism
Yi Xiao,Weibin Zhang +1 more
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TLDR
In this article, two types of single metal atoms embedded in graphene were investigated as a potential electrocatalyst for oxygen reduction reaction (ORR) for the application in a fuel cell.Abstract:
Two types of single metal atoms embedded in graphene were investigated as a potential electrocatalyst for oxygen reduction reaction (ORR) for the application in a fuel cell. ORR was considered in the four elementary reaction steps of oxygen hydrogenation, perhydroxyl production, atomic oxygen hydrogenation, and final water form. All calculations of catalytic activity were performed with the Vienna Ab Initio Simulation Package (VASP) on an M@Gra (M = Mn, Fe, Co, and Ir)–embedded structure, indicating that high-efficiency catalytic activity in the oxidation reaction takes place on the top of metal atom sites. Our calculations revealed that ORR is profiled via four-electron transfer pathway. Activity of these catalysts is closely related to the same scaling linear relations between the adsorption energies of the ORR intermediates on different catalytic surfaces; this can improve their catalytic activity for O2 reduction through a high-efficiency 4e reaction path. Mn- and Ir-doped of cell A graphene exhibited excellent ORR catalytic performance in case of their small overpotential (less than 0.23 V) and low-energy barrier (less than 0.64 eV) of the Ir-doped graphene rate-determining step. Mn@Gra and Fe@Gra of cell B monolayers showed poor ORR catalytic performance due to the strong interaction between various ORR-involved species. Based on the free energy change and activation energy of each intermediate reaction in ORR, Fe@Gra and Ir@Gra are promising catalysts for ORR processes in fuel cells. This provides useful guidance for different types of catalysts in applications to fuel cells.read more
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Recent advances in graphene‐based materials for fuel cell applications
Hanrui Su,Yun Hang Hu +1 more
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Current Trends in MXene-Based Nanomaterials for Energy Storage and Conversion System: A Mini Review
TL;DR: In this paper, a review summarizes the synthesis and characterization studies, and the appropriate applications in the catalysis field, exclusively in the energy storage systems, and discusses the encounters and prospects for the future growth of MXene-based nanomaterials as an efficient candidate in developing efficient energy storage system.
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Advanced non-noble materials in bifunctional catalysts for ORR and OER toward aqueous metal-air batteries.
Yun-Long Zhang,Kokswee Goh,Lei Zhao,Xu-Lei Sui,Xiao-Fei Gong,Jia-Jun Cai,Qing-Yan Zhou,Hong-Da Zhang,Lin Li,Kong Fanrong,Da-Ming Gu,Zhen-Bo Wang +11 more
TL;DR: This review selectively evaluates the advantages, disadvantages and development status of recent advanced materials including pure carbon materials, carbon-based metal materials and carbon-free materials as bifunctional oxygen catalysts.
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Transition-Metal Borides (MBenes) as New High-Efficiency Catalysts for Nitric Oxide Electroreduction to Ammonia by a High-Throughput Approach.
TL;DR: In this article, the authors performed density functional theory calculations to study the catalytic performance of the nitric oxide reduction reaction (NORR) via a series of transition metal borides (MBenes).
Journal ArticleDOI
Graphene-supported single-atom catalysts and applications in electrocatalysis.
TL;DR: In this review, a detailed discussion of graphene supported single-atom catalysts, including preparation approaches, characterization techniques, and applications on typical electrocatalytic reactions is provided.
References
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Journal ArticleDOI
A climbing image nudged elastic band method for finding saddle points and minimum energy paths
TL;DR: In this article, a modification of the nudged elastic band method for finding minimum energy paths is presented, where one of the images is made to climb up along the elastic band to converge rigorously on the highest saddle point.
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Recent Advances in Electrocatalysts for Oxygen Reduction Reaction
TL;DR: This comprehensive Review focuses on the low- and non-platinum electrocatalysts including advanced platinum alloys, core-shell structures, palladium-based catalysts, metal oxides and chalcogenides, carbon-based non-noble metal catalysts and metal-free catalysts.
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Pd-Pt Bimetallic Nanodendrites with High Activity for Oxygen Reduction
Byungkwon Lim,Majiong Jiang,Pedro H. C. Camargo,Eun Chul Cho,Jing Tao,Xianmao Lu,Yimei Zhu,Younan Xia +7 more
TL;DR: Pd-Pt bimetallic nanodendrites consisting of a dense array of Pt branches on a Pd core by reducing K2PtCl4 with L-ascorbic acid in the presence of uniform Pd nanocrystal seeds in an aqueous solution showed relatively large surface areas and particularly active facets toward the oxygen reduction reaction (ORR), the rate-determining step in a proton-exchange membrane fuel cell.
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Alloys of platinum and early transition metals as oxygen reduction electrocatalysts
Jeffrey Greeley,Ifan E. L. Stephens,Alexander S. Bondarenko,Tobias Peter Johansson,Heine Anton Hansen,Thomas F. Jaramillo,Thomas F. Jaramillo,Jan Rossmeisl,Ib Chorkendorff,Jens K. Nørskov +9 more
TL;DR: A new set of ORR electrocatalysts consisting of Pd or Pt alloyed with early transition metals such as Sc or Y, identified using density functional theory calculations as being the most stable Pt- and Pd-based binary alloys with ORR activity likely to be better than Pt.
Journal ArticleDOI
Lattice-strain control of the activity in dealloyed core–shell fuel cell catalysts
Peter Strasser,Peter Strasser,Shirlaine Koh,Toyli Anniyev,Jeffrey Greeley,Karren L. More,Chengfei Yu,Zengcai Liu,Sarp Kaya,Dennis Nordlund,Hirohito Ogasawara,Michael F. Toney,Anders Nilsson +12 more
TL;DR: It is shown how lattice strain can be used experimentally to tune the catalytic activity of dealloyed bimetallic nanoparticles for the oxygen-reduction reaction, a key barrier to the application of fuel cells and metal-air batteries.