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It serves as a high-quality platform for researchers working in a wide variety of scientific areas to communicate their findings and critical opinions as well as bring the communities of advanced material and energy together to contribute to this emerging field. Carbon Energy aims at publishing advanced energy technologies, such as energy storage, photocatalysis, electrocatalysis, photoelectrocatalysis and thermocatalysis, etc. The scope is broad and falls within all forms of energy, spanning from the conventional electric and thermal energy to the type that catalyzes chemical and biological transformation. It also prompts new technologies leading to the control of carbon emission and green production of carbon materials. 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These methods have been experimentally verified to be effective in manifold photocatalytic application over various photocatalysts. Density functional theory (DFT) calculation is a powerful and fundamental tool to pinpoint the intrinsic mechanism of the enhanced photocatalytic activity. And it holds the degree of precision ranging from atoms, molecules to unit cells. Herein, recent DFT calculation research progress of modified \u003Cjats:italic>s\u003C\u002Fjats:italic>‐triazine‐based graphitic carbon nitride (g–C\u003Cjats:sub>3\u003C\u002Fjats:sub>N\u003Cjats:sub>4\u003C\u002Fjats:sub>) systems as photocatalysts is summarized. To specify, we collected information of doping site, formation energy, geometric, and electronic properties. We also discussed the synergistic effect of work function, Fermi level and band edge position on the built‐in electric field, transfer route of photogenerated charge carriers and photocatalytic mechanism (traditional type II or direct Z‐scheme heterostructure). Moreover, we analyzed the geometric configuration, band structure, and stability of g–C\u003Cjats:sub>3\u003C\u002Fjats:sub>N\u003Cjats:sub>4\u003C\u002Fjats:sub> nanocluster, nanoribbon, and nanotube. Finally, future perspective in the further theoretical revelation of g–C\u003Cjats:sub>3\u003C\u002Fjats:sub>N\u003Cjats:sub>4\u003C\u002Fjats:sub>‐based photocatalysts is proposed.\u003C\u002Fjats:p>","\u003Cjats:title>Tóm tắt\u003C\u002Fjats:title>\u003Cjats:p>Để cải thiện hiệu suất quang xúc tác của quang xúc tác nguyên bản, các phương pháp phổ biến như pha tạp nguyên tố, xây dựng hợp chất và chế tạo cấu trúc nano mới đã được công nhận là các phương pháp điều chỉnh hiệu quả. Các phương pháp này đã được thực nghiệm xác nhận là có hiệu quả trong nhiều ứng dụng quang xúc tác trên các quang xúc tác khác nhau. Tính toán lý thuyết hàm mật độ (DFT) là một công cụ mạnh mẽ và cơ bản để xác định cơ chế nội tại của hoạt động quang xúc tác được nâng cao. Và nó đạt được mức độ chính xác từ nguyên tử, phân tử đến các đơn vị tế bào. Trong nghiên cứu này, tiến bộ nghiên cứu tính toán DFT gần đây của các hệ thống gốm nit rít cacbon graphit dựa trên s-triazine (g–C\u003Cjats:sub>3\u003C\u002Fjats:sub>N\u003Cjats:sub>4\u003C\u002Fjats:sub>) làm quang xúc tác được tóm tắt. Cụ thể, chúng tôi thu thập thông tin về vị trí pha tạp, năng lượng hình thành, các tính chất hình học và điện tử. Chúng tôi cũng thảo luận về hiệu ứng cộng hưởng của hàm làm việc, mức Fermi và vị trí bờ dải trên trường điện từ xây dựng sẵn, lộ trình chuyển giao các vật dẫn điện quang sinh và cơ chế quang xúc tác (loại truyền thống II hoặc cấu trúc năng lượng bù trực tiếp Z). Hơn nữa, chúng tôi đã phân tích cấu hình hình học, cấu trúc băng tần, và độ ổn định của các dạng nano g–C\u003Cjats:sub>3\u003C\u002Fjats:sub>N\u003Cjats:sub>4\u003C\u002Fjats:sub> như nano cụm, nano dải, và ống nano. Cuối cùng, triển vọng tương lai trong việc tiết lộ lý thuyết sâu hơn về các quang xúc tác dựa trên g–C\u003Cjats:sub>3\u003C\u002Fjats:sub>N\u003Cjats:sub>4\u003C\u002Fjats:sub> được đề xuất.\u003C\u002Fjats:p>",{"EN":125,"VI":126},"Review on DFT calculation of \u003Ci>s\u003C\u002Fi>‐triazine‐based carbon nitride","Tổng quan về tính toán DFT của cacbon nitride dựa trên s-triazine",{"VI":128},"DFT, photocatalysis, g–C3N4, doping, nanostructures, band structure, energy levels, charge transfer.",{"VOID":130},"10.1002\u002Fcey2.1","PUBLICATION","VERIFIED","Auto 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electrocatalytic water splitting has been regarded as one of the most efficient means to approach the urgent energy crisis and environmental issues. However, to speed up the electrocatalytic conversion efficiency of their half reactions including hydrogen evolution reaction (HER) and oxygen evolution reaction (OER), electrocatalysts are usually essential to reduce their kinetic energy barriers. Electrospun nanomaterials possess a unique one‐dimensional structure for outstanding electron and mass transportation, large specific surface area, and the possibilities of flexibility with the porous feature, which are good candidates as efficient electrocatalysts for water splitting. In this review, we focus on the recent research progress on the electrospun nanomaterials‐based electrocatalysts for HER, OER, and overall water splitting reaction. Specifically, the insights of the influence of the electronic modulation and interface engineering of these electrocatalysts on their electrocatalytic activities will be deeply discussed and highlighted. Furthermore, the challenges and development opportunities of the electrospun nanomaterials‐based electrocatalysts for water splitting are featured. 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more than 86% of global energy consumption is still mainly dependent on traditional fossil fuels, which causes resource scarcity and even emission of high amounts of carbon dioxide (CO\u003Cjats:sub>2\u003C\u002Fjats:sub>), resulting in a severe “Greenhouse effect.” Considering this situation, the concept of “carbon neutrality” has been put forward by 125 countries one after another. To achieve the goals of “carbon neutrality,” two main strategies to reduce CO\u003Cjats:sub>2\u003C\u002Fjats:sub>emissions and develop sustainable clean energy can be adopted. Notably, these are crucial for the synthesis of advanced single‐atom catalysts (SACs) for energy‐related applications. In this review, we highlight unique SACs for conversion of CO\u003Cjats:sub>2\u003C\u002Fjats:sub>into high‐efficiency carbon energy, for example, through photocatalytic, electrocatalytic, and thermal catalytic hydrogenation technologies, to convert CO\u003Cjats:sub>2\u003C\u002Fjats:sub>into hydrocarbon fuels (CO, CH\u003Cjats:sub>4\u003C\u002Fjats:sub>, HCOOH, CH\u003Cjats:sub>3\u003C\u002Fjats:sub>OH, and multicarbon [C\u003Cjats:sub>2+\u003C\u002Fjats:sub>] products). In addition, we introduce advanced energy conversion technologies and devices to replace traditional polluting fossil fuels, such as photocatalytic and electrocatalytic water splitting to produce hydrogen energy and a high‐efficiency oxygen reduction reaction (ORR) for fuel cells. Impressively, several representative examples of SACs (including\u003Cjats:italic>d\u003C\u002Fjats:italic>‐,\u003Cjats:italic>ds\u003C\u002Fjats:italic>‐,\u003Cjats:italic>p\u003C\u002Fjats:italic>‐, and\u003Cjats:italic>f\u003C\u002Fjats:italic>‐blocks) for CO\u003Cjats:sub>2\u003C\u002Fjats:sub>conversion, water splitting to H\u003Cjats:sub>2\u003C\u002Fjats:sub>, and ORR are discussed to describe synthesis methods, characterization, and corresponding catalytic activity. Finally, this review concludes with a description of the challenges and outlooks for future applications of SACs in contributing toward carbon neutrality.\u003C\u002Fjats:p>",{"EN":1461},"Single‐atom catalysis for carbon neutrality",{"VOID":1463},"10.1002\u002Fcey2.194","2024-10-12T21:52:02.533+00:00",[135],"https:\u002F\u002Fonlinelibrary.wiley.com\u002Fdoi\u002F10.1002\u002Fcey2.194",[1468,1487,1504],{"id":1469,"sortIndex":23,"researcher":22,"roles":1470,"affiliations":1471,"properties":1480,"displayName":1484,"givenName":22,"familyName":22},"2a91cb11-1c5b-411c-9da7-858970aa7675",[],[1472],{"id":1473,"sortIndex":23,"affiliation":1474,"properties":22},"224d8bbf-a30d-42b5-98af-12326ba795a4",{"id":1473,"createTime":22,"updateTime":22,"relativeEntities":1475,"slug":22,"properties":1476,"entityType":22,"verifyStatus":22,"verifyTime":22,"verifyNote":22,"languages":22,"translateLanguages":22,"viewCount":22,"url":22,"parentIds":1479,"statistic":22},[],{"title":1477},{"VI":1478},"Department 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development of an efficient catalyst for formic acid electrocatalytic oxidation reaction (FAEOR) is of great significance to accelerate the commercial application of direct formic acid fuel cells (DFAFC). Herein, palladium phosphide (Pd\u003Cjats:sub>\u003Cjats:italic>x\u003C\u002Fjats:italic>\u003C\u002Fjats:sub>P\u003Cjats:sub>\u003Cjats:italic>y\u003C\u002Fjats:italic>\u003C\u002Fjats:sub>) porous nanotubes (PNTs) with different phosphide content (i.e., Pd\u003Cjats:sub>3\u003C\u002Fjats:sub>P and Pd\u003Cjats:sub>5\u003C\u002Fjats:sub>P\u003Cjats:sub>2\u003C\u002Fjats:sub>) are prepared by combining the self‐template reduction method of dimethylglyoxime‐Pd(II) complex nanorods and succedent phosphating treatment. During the reduction process, the self‐removal of the template and the continual inside–outside Ostwald ripening phenomenon are responsible for the generation of the one‐dimensional hollow and porous architecture. On the basis of the unique synthetic procedure and structural advantages, Pd\u003Cjats:sub>3\u003C\u002Fjats:sub>P PNTs with optimized phosphide content show outstanding electroactivity and stability for FAEOR. Importantly, the strong electronic effect between Pd and P promotes the direct pathway of FAEOR and inhibits the occurrence of the formic acid decomposition reaction, which effectively enhances the FAEOR electroactivity of Pd\u003Cjats:sub>3\u003C\u002Fjats:sub>P PNTs. In view of the facial synthesis, excellent electroactivity, high stability, and unordinary selectivity, Pd\u003Cjats:sub>3\u003C\u002Fjats:sub>P PNTs have the potential to be an efficient anode electrocatalyst for DFAFC.\u003C\u002Fjats:p>",{"EN":2634},"Porous palladium phosphide nanotubes for formic acid 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Photocatalysis, a process that transforms solar energy into clean fuels through a photocatalyst, represents a felicitous direction toward sustainability. Eco‐rich metal‐free graphitic carbon nitride (g‐C\u003Cjats:sub>3\u003C\u002Fjats:sub>N\u003Cjats:sub>4\u003C\u002Fjats:sub>) is profiled as an attractive photocatalyst due to its fascinating properties, including excellent chemical and thermal stability, moderate band gap, visible light‐active nature, and ease of fabrication. Nonetheless, the shortcomings of g‐C\u003Cjats:sub>3\u003C\u002Fjats:sub>N\u003Cjats:sub>4\u003C\u002Fjats:sub> include fast charge recombination and limited surface‐active sites, which adversely affect photocatalytic reactions. Among the modification strategies, point‐to‐face contact engineering of 2D g‐C\u003Cjats:sub>3\u003C\u002Fjats:sub>N\u003Cjats:sub>4\u003C\u002Fjats:sub> with 0D nanomaterials represents an innovative and promising synergy owing to several intriguing attributes such as the high specific surface area, short effective charge‐transfer pathways, and quantum confinement effects. This review introduces recent advances achieved in experimental and computational studies on the interfacial design of 0D nanostructures on 2D g‐C\u003Cjats:sub>3\u003C\u002Fjats:sub>N\u003Cjats:sub>4\u003C\u002Fjats:sub> in the construction of point‐to‐face heterojunction interfaces. Notably, 0D materials such as metals, metal oxides, metal sulfides, metal selenides, metal phosphides, and nonmetals on g‐C\u003Cjats:sub>3\u003C\u002Fjats:sub>N\u003Cjats:sub>4\u003C\u002Fjats:sub> with different charge‐transfer mechanisms are systematically discussed along with controllable synthesis strategies. The applications of 0D\u002F2D g‐C\u003Cjats:sub>3\u003C\u002Fjats:sub>N\u003Cjats:sub>4\u003C\u002Fjats:sub>‐based photocatalysts are focused on solar‐to‐energy conversion via the hydrogen evolution reaction, the CO\u003Cjats:sub>2\u003C\u002Fjats:sub> reduction reaction, and the N\u003Cjats:sub>2\u003C\u002Fjats:sub> reduction reaction to evaluate the photocatalyst activity and elucidate reaction pathways. 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