首页|Universal insertion of molecules in ionic compounds under pressure

Universal insertion of molecules in ionic compounds under pressure

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Using first-principles calculations and crystal structure search methods,we found that many covalently bonded molecules such as H2,N2,CO2,NH3,H2O and CH4 may react with NaCl,a prototype ionic solid,and form stable compounds under pressure while retaining their molecular structure.These molecules,despite whether they are homonuclear or heteronuclear,polar or non-polar,small or large,do not show strong chemical interactions with surrounding Na and Cl ions.In contrast,the most stable molecule among all examples,N2,is found to transform into cyclo-N5-anions while reacting with NaCl under high pressures.It provides a new route to synthesize pentazolates,which are promising green energy materials with high energy density.Our work demonstrates a unique and universal hybridization propensity of covalently bonded molecules and solid compounds under pressure.This surprising miscibility suggests possible mixing regions between the molecular and rock layers in the interiors of large planets.

molecule-solid hybrid materialshigh-pressurecrystal structure predictiondensity functional theoryplanet interior

Feng Peng、Yanming Ma、Chris J.Pickard、Hanyu Liu、Maosheng Miao

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College of Physics and Electronic Information,Luoyang Normal University,Luoyang 471022,China

Department of Chemistry and Biochemistry,California State University Northridge,Northridge 91330,USA

State Key Laboratory of Superhard Materials& Key Laboratory of Material Simulation Methods and Software of Ministry of Education,College of Physics,Jilin University,Changchun 130012,China

International Center of Future Science,Jilin University,Changchun 130012,China

Department of Materials Science &Metallurgy,University of Cambridge,Cambridge CB3 OFS,UK

Advanced Institute for Materials Research,Tohoku University,Sendai 980-8577,Japan

Department of Earth Science,University of California Santa Barbara,Santa Barbara 93106,USA

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National Science Foundation(NSF)National Science Foundation(NSF)National Science Foundation(NSF)Camille and Henry Dreyfus FoundationNational Natural Science Foundation of ChinaNational Natural Science Foundation of ChinaProgram for Innovative Research Team(in Science and Technology)in University of Henan ProvinceExcellent Youth Foundation of Henan Scientific CommitteeEngineering and Physical Sciences Research Council(EPSRC)of the UKRoyal Society through a Royal Society Wolfson Research Merit award

DMR 1848141OAC 2117956ACF PRF 59249-UNI6121741701177414024IRTSTHN026232300421020EP/P022596/1

2024

10.1093/nsr/nwae016

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ISSN：
年,卷(期)：2024.11(1)
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