PRX Energy最新文献_第3页

Modeling Intercalation Chemistry with Multiredox Reactions by Sparse Lattice Models in Disordered Rocksalt Cathodes 用稀疏晶格模型模拟无序岩盐阴极中多重氧化还原反应的插层化学

PRX Energy Pub Date : 2023-10-09 DOI: 10.1103/prxenergy.2.043005

Peichen Zhong, Fengyu Xie, Luis Barroso-Luque, Liliang Huang, Gerbrand Ceder

{"title":"Modeling Intercalation Chemistry with Multiredox Reactions by Sparse Lattice Models in Disordered Rocksalt Cathodes","authors":"Peichen Zhong, Fengyu Xie, Luis Barroso-Luque, Liliang Huang, Gerbrand Ceder","doi":"10.1103/prxenergy.2.043005","DOIUrl":"https://doi.org/10.1103/prxenergy.2.043005","url":null,"abstract":"Modern battery materials can contain many elements with substantial site disorder, and their configurational state has been shown to be critical for their performance. The intercalation voltage profile is a critical parameter to evaluate the performance of energy storage. The application of commonly used cluster expansion techniques to model the intercalation thermodynamics of such systems from textit{ab-initio} is challenged by the combinatorial increase in configurational degrees of freedom as the number of species grows. Such challenges necessitate efficient generation of lattice models without over-fitting and proper sampling of the configurational space under charge balance in ionic systems. In this work, we introduce a combined approach that addresses these challenges by (1) constructing a robust cluster-expansion Hamiltonian using the sparse regression technique, including $ell_0ell_2$-norm regularization and structural hierarchy; and (2) implementing semigrand-canonical Monte Carlo to sample charge-balanced ionic configurations using the table-exchange method and an ensemble-average approach. These techniques are applied to a disordered rocksalt oxyfluoride Li$_{1.3-x}$Mn$_{0.4}$Nb$_{0.3}$O$_{1.6}$F$_{0.4}$ (LMNOF) which is part of a family of promising earth-abundant cathode materials. The simulated voltage profile is found to be in good agreement with experimental data and particularly provides a clear demonstration of the Mn and oxygen contribution to the redox potential as a function of Li content.","PeriodicalId":311086,"journal":{"name":"PRX Energy","volume":"32 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-10-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135093880","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Metal Halide Thermoelectrics: Prediction of High-Performance CsCu2I3 金属卤化物热电:高性能CsCu2I3的预测

PRX Energy Pub Date : 2023-10-06 DOI: 10.1103/prxenergy.2.043004

Jong Woong Park, Young-Kwang Jung, Aron Walsh

{"title":"Metal Halide Thermoelectrics: Prediction of High-Performance CsCu2I3","authors":"Jong Woong Park, Young-Kwang Jung, Aron Walsh","doi":"10.1103/prxenergy.2.043004","DOIUrl":"https://doi.org/10.1103/prxenergy.2.043004","url":null,"abstract":"Thermoelectric devices can directly convert waste heat into electricity, which makes them an important clean energy technology. The underlying materials performance can be evaluated by the dimensionless figure of merit ZT. Metal halides are attractive candidates due to their chemical flexibility and ease of processing; however, the maximum ZT realized (ZT=0.15) falls far below the level needed for commercialization (ZT>1). Using a first-principles procedure, we assess the thermoelectric potential of copper halide CsCu2I3, which features one-dimensional Cu-I connectivity. The n-type crystal is predicted to exhibit a maximum ZT of 2.2 at 600 K along the b axis. The strong phonon anharmonicity of this system is shown by locally stable noncentrosymmetric Amm2 structures that are averaged to form the observed centrosymmetric Cmcm space group. Our work provides insights into the structure-property relations in metal halide thermoelectrics and suggests a path forward to engineer higher-performance heat-to-electricity conversion.3 MoreReceived 5 May 2023Revised 8 August 2023Accepted 24 August 2023DOI:https://doi.org/10.1103/PRXEnergy.2.043004Published by the American Physical Society under the terms of the Creative Commons Attribution 4.0 International license. Further distribution of this work must maintain attribution to the author(s) and the published article's title, journal citation, and DOI.Published by the American Physical SocietyPhysics Subject Headings (PhySH)Research AreasEnergy materialsFirst-principles calculationsThermoelectricsCondensed Matter, Materials & Applied PhysicsEnergy Science & Technology","PeriodicalId":311086,"journal":{"name":"PRX Energy","volume":"33 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-10-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135351975","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Physics-Informed Machine Learning for Power Grid Frequency Modeling 基于物理的电网频率建模机器学习

PRX Energy Pub Date : 2023-10-04 DOI: 10.1103/prxenergy.2.043003

Johannes Kruse, Eike Cramer, Benjamin Schäfer, Dirk Witthaut

引用次数: 0

Alkali Mono-Pnictides: A New Class of Photovoltaic Materials by Element Mutation 碱基单酸盐类:一类元素突变的新型光伏材料

PRX Energy Pub Date : 2023-10-03 DOI: 10.1103/prxenergy.2.043002

Yu Kumagai, Seán R. Kavanagh, Issei Suzuki, Takahisa Omata, Aron Walsh, David O. Scanlon, Haruhiko Morito

{"title":"Alkali Mono-Pnictides: A New Class of Photovoltaic Materials by Element Mutation","authors":"Yu Kumagai, Seán R. Kavanagh, Issei Suzuki, Takahisa Omata, Aron Walsh, David O. Scanlon, Haruhiko Morito","doi":"10.1103/prxenergy.2.043002","DOIUrl":"https://doi.org/10.1103/prxenergy.2.043002","url":null,"abstract":"Selenium (Se) has been studied for over 140 years as the first solid-state solar cell, yet it has only achieved a maximum power conversion efficiency of 6.5%. To improve the efficiency, we propose derivative structures via element mutation. Specifically, we replace Se with Group 15 pnictogens (Pn = P,As,Sb) and fill the interchain space with alkali metals (M = Li,Na,K,Rb,Cs). Our calculations reveal that the band gaps of MPn span the optimal range for solar absorption. We find that NaP, composed of earth-abundant elements, has excellent properties as a solar cell absorber, including a slightly indirect band gap, high optical absorption coefficient just above the absorption onset, light electron and hole effective masses, and ambipolar dopability. However, carrier capture calculations show that P vacancies may limit its photovoltaic performance. Therefore, we propose solutions to reduce P vacancies through chemical potential control. Finally, we present preliminary results of NaP powder sample growth; this reveals a direct band gap of 1.66 eV, close to the predicted value of 1.62 eV. MPn represents a new class of absorber to rival other emerging photovoltaic technologies.2 MoreReceived 20 May 2023Revised 31 July 2023Accepted 14 August 2023DOI:https://doi.org/10.1103/PRXEnergy.2.043002Published by the American Physical Society under the terms of the Creative Commons Attribution 4.0 International license. Further distribution of this work must maintain attribution to the author(s) and the published article's title, journal citation, and DOI.Published by the American Physical SocietyPhysics Subject Headings (PhySH)Research AreasSolar cellsTechniquesDensity functional calculationsFirst-principles calculationsCondensed Matter, Materials & Applied Physics","PeriodicalId":311086,"journal":{"name":"PRX Energy","volume":"100 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-10-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135738573","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Unsteady Inherent Convective Mixing in Thermal-Energy-Storage Systems during Standby Periods 蓄能系统待机期间非定常固有对流混合

PRX Energy Pub Date : 2023-10-02 DOI: 10.1103/prxenergy.2.043001

Henning Otto, Clemens Naumann, Christian Odenthal, Christian Cierpka

引用次数: 2

To Review Is to Be 复习就是生活

PRX Energy Pub Date : 2023-09-25 DOI: 10.1103/prxenergy.2.030001

Randall D. Kamien

引用次数: 0

Phase-Field Computational Framework for Addressing Challenges in Solid-State Batteries 解决固态电池挑战的相场计算框架

PRX Energy Pub Date : 2023-09-12 DOI: 10.1103/prxenergy.2.033014

Tammo K. Schwietert, Pierfrancesco Ombrini, Laura S. Ootes, Leon Oostrum, Victor Azizi, Daniel Cogswell, Juner Zhu, Martin Z. Bazant, Marnix Wagemaker, Alexandros Vasileiadis

引用次数: 0

Rapid Optoelectronic Characterization of Semiconductors by Combining Bayesian Inference with Metropolis Sampling 结合贝叶斯推理和大都市抽样的半导体快速光电表征

PRX Energy Pub Date : 2023-09-01 DOI: 10.1103/prxenergy.2.033013

Calvin Fai, C. Hages, Anthony J.C. Ladd

引用次数: 0

Be2C5 Monolayer with Quasiplanar Pentacoordinate Carbon Atoms and Ultrahigh Energy Density as a Dirac Anode for Potassium-Ion Batteries 具有准平面五坐标碳原子和超高能量密度的Be2C5单层作为钾离子电池的Dirac阳极

PRX Energy Pub Date : 2023-08-24 DOI: 10.1103/prxenergy.2.033012

Feilong Wang, Meiling Xu, Shuyi Lin, Jian Hao, Yanchao Wang, Hong Jian Zhao, Yinwei Li

引用次数: 0

Grain-Boundary-Activity Correlation for Electrocatalytic Oxygen Evolution in High-Entropy Alloys 高熵合金电催化析氧的晶界-活度相关性研究

PRX Energy Pub Date : 2023-08-22 DOI: 10.1103/prxenergy.2.033011

Zhang Tao, Niu Gao, Zheng Chen, Hui Zhao, Ya-Song Wang, Jun Yao, Jing Peng, Yuan-Miao Sun, Haijian Yu, Xin-Wang Liu

引用次数: 0