Journal of Energy Chemistry最新文献

{"title":"Stepwise zinc deposition for high-capacity and long-life anode in aqueous zinc-ion batteries","authors":"Weili Xie ,&nbsp;Kaiyue Zhu ,&nbsp;Weikang Jiang ,&nbsp;Hanmiao Yang ,&nbsp;Weishen Yang","doi":"10.1016/j.jechem.2025.02.059","DOIUrl":"10.1016/j.jechem.2025.02.059","url":null,"abstract":"<div><div>Rechargeable aqueous zinc-ion batteries (AZIBs) are widely studied for energy storage because of their high safety, low cost and high energy/power density. However, the practical application of AZIBs is limited by dendrite formation at the zinc anode under high-depth deposition, which results in reduced cycle life and overall performance. Herein, we propose an effective and scalable stepwise deposition approach that integrates uniform nucleation and dense growth through the construction of ultrathin ZnO nanofiber arrays (ZONAs) on the zinc anode surface, along with the introduction of an anionic surfactant (AS) into the electrolyte. This approach yields a uniform, dense and dendrite-free Zn anode during cycling, maintaining stable cycling for 2100 h under a high deposition depth of 10 mAh cm⁻² at an extremely high current density of 10 mA cm⁻². Additionally, full cells using MnO₂ cathodes exhibit stable cycling for 6000 cycles at 5 A g⁻¹, with a capacity retention of 75%. Furthermore, the pouch-type cell with an area of 90 cm² delivers a capacity of 60 mAh and maintains stable cycling for 540 cycles at 200 mA, highlighting its strong potential for scalability.</div></div>","PeriodicalId":15728,"journal":{"name":"Journal of Energy Chemistry","volume":"106 ","pages":"Pages 427-437"},"PeriodicalIF":13.1,"publicationDate":"2025-03-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143734883","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Cation and anion co-modulated electrolytes enable highly textured and reversible zinc anodes for durable aqueous batteries","authors":"Ang Li ,&nbsp;Zeyu Xu ,&nbsp;Xinyu Zhang,&nbsp;Maochun Wu","doi":"10.1016/j.jechem.2025.03.010","DOIUrl":"10.1016/j.jechem.2025.03.010","url":null,"abstract":"<div><div>Dendrite formation and side reactions, which originate from uncontrolled zinc (Zn) nucleation and growth and high water activity, remain the two critical challenges that hinder the practical implementation of Zn anodes for rechargeable aqueous batteries. In this work, we propose a cation and anion co-modulation strategy to realize highly textured and durable Zn anodes. As a proof of concept, 1-ethyl-1-methylpyrrolidinium bromide (MEPBr) is selected as a versatile additive to regulate Zn deposition. Specifically, MEP⁺ cations with preferential adsorption on tips/edges first promote uniform primary Zn nucleation on the substrate, followed by dynamic “edge shielding” of existing deposits to guide highly oriented Zn growth. Meanwhile, the incorporation of Br⁻ anions promotes the enrichment of Zn²⁺ at the electrode–electrolyte interface (EEI), thereby facilitating Zn deposition kinetics. In addition, both the preferentially adsorbed MEP⁺ cations and Br⁻ anions create a water-poor EEI while the two ionic species disrupt the original hydrogen bond network and reduce water within the solvation structure in the bulk electrolyte through ion-water interactions, thus dramatically reducing water-induced side reactions. As a result, the Zn//Zn symmetric battery with the MEPBr-modulated electrolyte exhibits a remarkable lifespan of over 4000 h at 2 mA cm⁻² and 1 mA h cm⁻². More excitingly, the newly designed electrolyte enables a Zn//NaV₃O₈·1.5H₂O full battery with a thin Zn anode (50 μm) and a high mass-loading cathode (∼10 mg cm⁻²) to operate normally for over 300 cycles with remarkable capacity retention, showcasing its great potential for practical applications.</div></div>","PeriodicalId":15728,"journal":{"name":"Journal of Energy Chemistry","volume":"106 ","pages":"Pages 688-698"},"PeriodicalIF":13.1,"publicationDate":"2025-03-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143776291","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"The d-p electron coupling over the unsaturated oxygen coordinated CuCo alloy surface for enhanced N-heteroarenes hydrogenation under mild conditions","authors":"Dengqi Zhou ,&nbsp;Ke Zeng ,&nbsp;Liqiang Wang ,&nbsp;Feiying Tang","doi":"10.1016/j.jechem.2025.03.009","DOIUrl":"10.1016/j.jechem.2025.03.009","url":null,"abstract":"<div><div>The development of highly efficient non-noble metal catalysts for the hydrogenation of N-heteroarenes under mild condition is of great importance for both theoretical and industrial applications, which can efficiently reduce energy consumption and environmental pollution. In this work, we found that the prepared CoCu nano-alloy catalyst after exposed in the air over 24 h (named Co₁Cu₁/C) exhibited a dramatically improved catalytic performance (yield from trace to &gt;99%) for quinoline hydrogenation under mild reaction conditions (60 °C, 3 MPa H₂). According to the characterization, the catalyst Co₁Cu₁/C exhibited the strong interaction between Co and Cu. Meanwhile, it was endowed with a stable partial oxidation surface. The unsaturated oxygen coordinated surface of Co₁Cu₁/C presented a moderate binding for quinoline and 1, 2, 3, 4-tetrahydroquinoline, which could efficiently avoid the deactivation of catalyst and favor the hydrogenation kinetics. The density functional theory (DFT) calculations coupled with X ray-based structural analyses suggested that the unsaturated oxygen coordinated surface could lower the diffusion energy of the active hydrogen species and the reaction barrier for quinoline hydrogenation which resulted from the <em>d</em>-<em>p</em> orbital electron coupling. This work revealed that the catalytic performance of nano-alloy catalysts might not only be ascribed to the interaction between metals, while the unsaturated oxygen coordination of metallic surfaces played an important role.</div></div>","PeriodicalId":15728,"journal":{"name":"Journal of Energy Chemistry","volume":"106 ","pages":"Pages 671-680"},"PeriodicalIF":13.1,"publicationDate":"2025-03-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143776289","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Battery pack capacity prediction using deep learning and data compression technique: a method for real-world vehicles","authors":"Yi Yang ,&nbsp;Jibin Yang ,&nbsp;Xiaohua Wu ,&nbsp;Liyue Fu ,&nbsp;Xinmei Gao ,&nbsp;Xiandong Xie ,&nbsp;Quan Ouyang","doi":"10.1016/j.jechem.2025.02.058","DOIUrl":"10.1016/j.jechem.2025.02.058","url":null,"abstract":"<div><div>The accurate prediction of battery pack capacity in electric vehicles (EVs) is crucial for ensuring safety and optimizing performance. Despite extensive research on predicting cell capacity using laboratory data, predicting the capacity of onboard battery packs from field data remains challenging due to complex operating conditions and irregular EV usage in real-world settings. Most existing methods rely on extracting health feature parameters from raw data for capacity prediction of onboard battery packs, however, selecting specific parameters often results in a loss of critical information, which reduces prediction accuracy. To this end, this paper introduces a novel framework combining deep learning and data compression techniques to accurately predict battery pack capacity onboard. The proposed data compression method converts monthly EV charging data into feature maps, which preserve essential data characteristics while reducing the volume of raw data. To address missing capacity labels in field data, a capacity labeling method is proposed, which calculates monthly battery capacity by transforming the ampere-hour integration formula and applying linear regression. Subsequently, a deep learning model is proposed to build a capacity prediction model, using feature maps from historical months to predict the battery capacity of future months, thus facilitating accurate forecasts. The proposed framework, evaluated using field data from 20 EVs, achieves a mean absolute error of 0.79 Ah, a mean absolute percentage error of 0.65%, and a root mean square error of 1.02 Ah, highlighting its potential for real-world EV applications.</div></div>","PeriodicalId":15728,"journal":{"name":"Journal of Energy Chemistry","volume":"106 ","pages":"Pages 553-564"},"PeriodicalIF":13.1,"publicationDate":"2025-03-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143747801","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"In situ construction of Co-CoO heterostructures on rGO-modified nickel foam for high-performance anode catalysts in direct borohydride-hydrogen peroxide fuel cells","authors":"Yimin Gao,&nbsp;Wei Meng,&nbsp;Yi Lv,&nbsp;Yimeng Li,&nbsp;Zijian Geng,&nbsp;Jia Niu,&nbsp;Jiaxin Yao,&nbsp;Jun Yan,&nbsp;Kai Zhu,&nbsp;Dianxue Cao,&nbsp;Guiling Wang","doi":"10.1016/j.jechem.2025.02.057","DOIUrl":"10.1016/j.jechem.2025.02.057","url":null,"abstract":"<div><div>Direct borohydride hydrogen peroxide fuel cells (DBHPFCs) are emerging as a transformative technology for sustainable energy conversion. Despite their potential, their efficiency is largely hindered by the limitations of the anode catalyst. In response to this challenge, we have developed a novel series of Co-based heterojunction metal–organic framework (MOF) derivatives, supported on reduced graphene oxide (rGO)-modified nickel foam (NF), to enhance borohydride electrooxidation performance. Our synthesis involves the thermal transformation of a ZIF67-Co(OH)₂-rGO/NF precursor within a controlled temperature between 300 and 750 °C, yielding distinct phase heterostructures and pristine Co and CoO, verified by X-ray diffraction (XRD) and transmission electron microscopy (TEM) analyses. Additionally, the Ultraviolet photoelectron spectroscopy and theoretical calculation result further validate the formation of the heterojunction and direction of electron transfer along the interface as well as the BH₄⁻ adsorption behavior across the heterointerface. Notably, the catalyst annealed at 600 °C, designated Co-CoO@C-rGO/NF-600, exhibits an exceptional oxidation current density of 2.5 A·cm⁻² at 0 V vs. Ag/AgCl in an electrolyte containing 2 mol·L⁻¹ NaOH and 0.4 mol·L⁻¹ NaBH₄ Furthermore, the Co-CoO@C-rGO/NF-600 catalyst demonstrates remarkable performance as the anode catalyst in a DBHPFC assembly, achieving a peak power density of 385.73 mW·cm⁻² and demonstrating the enduring operational stability. The superior electrocatalytic performance is primarily attributed to the synergistic effects of Co-CoO nanoparticles rich in active heterointerfaces and the superior electron mobility afforded by the rGO scaffold. These results not only deepen our understanding of anode catalyst design for DBHPFCs but also pave the way for breakthroughs in electrocatalytic technologies, driving forward the quest for sustainable energy solutions.</div></div>","PeriodicalId":15728,"journal":{"name":"Journal of Energy Chemistry","volume":"106 ","pages":"Pages 532-543"},"PeriodicalIF":13.1,"publicationDate":"2025-03-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143760005","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Aqueous potassium-ion battery cathodes: Current status and prospects","authors":"Mingyuan Ye ,&nbsp;Yinyan Guan ,&nbsp;Rui Xu ,&nbsp;Pengfei Wang ,&nbsp;Yuhang Zhang ,&nbsp;Jie Yu ,&nbsp;Deping Li ,&nbsp;Lin Li ,&nbsp;Qing Zhao ,&nbsp;Zhijie Wang ,&nbsp;Jiyan Liang ,&nbsp;Yuhan Wu","doi":"10.1016/j.jechem.2025.03.008","DOIUrl":"10.1016/j.jechem.2025.03.008","url":null,"abstract":"<div><div>In the post-lithium-ion battery era, potassium-ion batteries (PIBs) show great potential due to their high energy density and economic competitiveness from abundant potassium resources. In comparison with traditional organic electrolytes, aqueous electrolytes bring lower costs, higher safety, and more environmentally friendly preparation processes for PIBs. Against this background, aqueous PIBs (APIBs) have gradually become a research hotspot in the past few years. Cathodes, a critical component of APIBs, directly affect energy density, safety, and stability. Herein, this review systematically summarizes the research progress of typical APIB cathode materials, some breakthrough investigations of which are highlighted. Meanwhile, material synthesis methods, electrolyte design strategies, electrochemical performance optimization pathways, and electrochemical reaction mechanisms are introduced briefly. Finally, the current challenges and corresponding improvement strategies are proposed to provide a reference for further development.</div></div>","PeriodicalId":15728,"journal":{"name":"Journal of Energy Chemistry","volume":"106 ","pages":"Pages 650-670"},"PeriodicalIF":13.1,"publicationDate":"2025-03-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143776398","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"InterOptimus: An AI-assisted robust workflow for screening ground-state heterogeneous interface structures in lithium batteries","authors":"Yaoshu Xie ,&nbsp;Jun Yang ,&nbsp;Yun Cao ,&nbsp;Wei Lv ,&nbsp;Yan-Bing He ,&nbsp;Lu Jiang ,&nbsp;Tingzheng Hou","doi":"10.1016/j.jechem.2025.03.007","DOIUrl":"10.1016/j.jechem.2025.03.007","url":null,"abstract":"<div><div>The formation of interphase layers, including the cathode-electrolyte interphase (CEI) and solid-electrolyte interphase (SEI), exhibits significant chemical complexity and plays a pivotal role in determining the performance of lithium batteries. Despite considerable advances in simulating the bulk phase properties of battery materials, the understanding of interfaces, including crystalline interfaces that represent the simplest case, remains limited. This is primarily due to challenges in performing ground-state searches for interface microstructures and the high computational costs associated with first-principles methods. Herein, we introduce InterOptimus, an automated workflow designed to efficiently search for ground-state heterogeneous interfaces. InterOptimus incorporates a rigorous, symmetry-aware equivalence analysis for lattice matching and termination scanning. Additionally, it introduces stereographic projection as an intuitive and comprehensive framework for visualizing and classifying interface structures. By integrating universal machine learning interatomic potentials (MLIPs), InterOptimus enables rapid predictions of interface energy and stability, significantly reducing the necessary computational cost in density functional theory (DFT) by over 90%. We benchmarked several MLIPs at three critical lithium battery interfaces, Li₂S|Ni₃S₂, LiF|NCM, and Li₃PS₄|Li, and demonstrated that the MLIPs achieve accuracy comparable to DFT in modeling potential energy surfaces and ranking interface stabilities. Thus, InterOptimus facilitates the efficient determination of ground-state heterogeneous interface structures and subsequent studies of structure-property relationships, accelerating the interface engineering of novel battery materials.</div></div>","PeriodicalId":15728,"journal":{"name":"Journal of Energy Chemistry","volume":"106 ","pages":"Pages 631-641"},"PeriodicalIF":13.1,"publicationDate":"2025-03-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143776287","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Trends and advances in the development of nanodiamond-graphene core-shell materials in heterogeneous catalysis","authors":"Liyun Zhang ,&nbsp;Kang Gao ,&nbsp;Chaoan Liang ,&nbsp;Guangjing Feng ,&nbsp;Jiali Sun ,&nbsp;Peng Zhang ,&nbsp;Yuxiao Ding","doi":"10.1016/j.jechem.2025.02.054","DOIUrl":"10.1016/j.jechem.2025.02.054","url":null,"abstract":"<div><div>Developing innovative catalysts continues to be a pivotal interest within the heterogeneous catalysis area. The carbonaceous material ND@G, featuring a <em>sp</em>²/<em>sp</em>³ hybrid architecture, comprises a nanodiamond (ND) core structure encased within an ultrathin graphitic nanoshell (G), and has been widely exploited as a metal-free catalyst or a support for metal catalyst. Its unique curved zero-dimensional structure/surface and tunable defective surface characteristics endow it with outstanding performance in different heterogeneous catalytic systems. The present review summarized the construction of the diverse types of ND@G and a wide-ranging valorization of structure–activity relation with its catalytic mechanism in various reactions. The recent advancements in the impact of active sites’ architecture and the interaction between metal and support (preventing the as-formed metal species migration and agglomeration based on ND@G) on the catalytic performance of supported metal catalysts are particularly highlighted. The current challenges and outlooks/opportunities confronted by ND@G materials in catalysis are prospected by virtue of its fundamental physicochemical characterizations and potential catalytic estimation. This in-depth analysis seeks to pave the way for effective utilizing the ND@G in catalytic processes. Based on our knowledge, we also identify the challenges along with this area and offer some perspectives on how to overcome them.</div></div>","PeriodicalId":15728,"journal":{"name":"Journal of Energy Chemistry","volume":"106 ","pages":"Pages 398-426"},"PeriodicalIF":13.1,"publicationDate":"2025-03-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143735156","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Spatial distribution of oxygen vacancy on ceria catalysts for chemoselective synthesis of lignin-derived cyclohexanol","authors":"Yuangao Wang,&nbsp;Yu Luo,&nbsp;Chenwei Liu,&nbsp;Feng Du,&nbsp;Wenjuan Yan,&nbsp;Xin Jin,&nbsp;Chaohe Yang","doi":"10.1016/j.jechem.2025.02.052","DOIUrl":"10.1016/j.jechem.2025.02.052","url":null,"abstract":"<div><div>The synergy of metal/oxygen vacancy (O_v) pairs is critical in catalyzing activation of C–H, C=C, and C–O bonds. However, gaining fundamental understanding on spatial distance of metallic and O_v sites on catalyst surface would lead to unexpected chemoselectivity toward important and challenging reactions. In this work, we have proposed and validated unique Ni-O-Ce-O_v enriched Ni/CeO₂ catalysts prepared by a deposition-precipitation method, for the transfer hydrogenation of lignin-derived guaiacol toward cyclohexanol rather than benzene derivatives. The counter-intuitively designed high Ni loading Ni₂₀/CeO₂ catalyst (20 wt% Ni content) displays a distance of 0.5 nm for Ni/O_v pairs with a remarkable activity (TOF: 166.5 h⁻¹) and 90%+ selectivity for C_Ar=C_Ar bond saturation, outperforming better metal-dispersed Ni₅/CeO₂ catalyst with limited presence of Ni-O-Ce-O_v sites. The high hydrogenation activity against hydrogenolysis reactions on Ni₂₀/CeO₂ catalyst is attributed to tunable Ni/O_v distances, which constrain the cleavage of C_Ar–OH bond and deep deoxygenation. Such spatial distribution effect has also facilitated tandem dehydrogenation (O–H bond cleavage) and hydrogenation (C_Ar=C_Ar hydrogenation) reactions, leading to cyclohexanol as the target product in the absence of externally added H₂. Insights into spatial distribution of O_v sites open an alternative perspective in designing efficient catalysts toward producing value-added cyclic oxygenates through upgrading of lignin compounds.</div></div>","PeriodicalId":15728,"journal":{"name":"Journal of Energy Chemistry","volume":"106 ","pages":"Pages 565-576"},"PeriodicalIF":13.1,"publicationDate":"2025-03-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143760007","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Vacancy-occupation triggered phase transformation in molybdenum disulfide with reduced energy barrier for enhanced alkaline water electrolysis","authors":"Zhaodi Huang ,&nbsp;Yaqi Bi ,&nbsp;Juji She ,&nbsp;Yan Liu ,&nbsp;Shuzhao Feng ,&nbsp;Caixia Xu ,&nbsp;Daofeng Sun ,&nbsp;Hong Liu","doi":"10.1016/j.jechem.2025.03.001","DOIUrl":"10.1016/j.jechem.2025.03.001","url":null,"abstract":"<div><div>Optimizing the energy barrier of 2H-to-1T phase transformation plays a crucial role in modulating the intrinsic electronic structure of MoS₂ to achieve satisfactory water-splitting performance, but remains a significant challenge. Herein, we report a vacancy occupation-triggered phase transition strategy to fabricate a core–shell 1T phase nanorod structure, which is composed of S-vacancies decorated MoS₂ as the core, and N, P co-doped carbons as the shell (1T-MoS₂@NPC). The co-insertion of N and P dopants into MoS₂ can occupy partial S-vacancies, triggering a phase transformation from the semiconducting 2H phase to the conducting 1T phase with a reduced energy barrier. Profiting from the strong coupling effect between N, P dopants and S-vacancies, the as-made 1T-MoS₂@NPC exhibits excellent electrocatalytic activity for both HER (<em>η</em>₁₀ = 148 mV) and OER (<em>η</em>₁₀ = 232 mV) in alkaline solution. Meanwhile, a low cell voltage of 1.62 V is needed to drive a current density of 10mA cm⁻² in 1.0 M KOH electrolyte. The theoretical calculation results reveal that the S-vacancies decorated C atoms in the meta-position relative to N, P atoms represent the most active HER and OER sites, which synergistically upshift the <em>d</em> band center and balance the rate-determining step, thus ensuring the simultaneous optimization of adsorption free energy and electronic structure. This vacancy-occupation-derived phase transformation strategy caused by non-metallic doping may provide valuable guidance for enhancing the performance of alkaline water electrolysis.</div></div>","PeriodicalId":15728,"journal":{"name":"Journal of Energy Chemistry","volume":"106 ","pages":"Pages 619-630"},"PeriodicalIF":13.1,"publicationDate":"2025-03-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143776286","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}