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Title: Transition-Metal Carbodiimides as Molecular Negative Electrode Materials for Lithium- and Sodium-Ion Batteries with Excellent Cycling Properties

Here we report evidence for the electrochemical activity of transition-metal carbodiimides versus lithium and sodium. In particular, iron carbodiimide, FeNCN, can be efficiently used as a negative electrode material for alkali-metal-ion batteries, similar to its oxide analogue FeO. Based on 57Fe M ssbauer and infrared spectroscopy (IR) data, the electrochemical reaction mechanism can be explained by the reversible transformation of the Fe NCN into Li/Na NCN bonds during discharge and charge. These new electrode materials exhibit higher capacity compared to well-established negative electrode references such as graphite or hard carbon. Contrary to its oxide analogue, iron carbodiimide does not require heavy treatments (nanoscale tailoring, sophisticated textures, coating etc.) to obtain long cycle life with density current as high as 9 A/g -1 for hundreds of charge/discharge cycles. Similar to the iron compound, several other transition-metal carbodiimides M x(NCN) y with M = Mn, Cr, Zn can cycle successfully versus lithium and sodium. Ultimately, their electrochemical activity and performances open the way to the design of a novel family of anode materials.
ORCiD logo [1] ; ORCiD logo [1] ;  [2] ;  [3] ; ORCiD logo [4] ;  [5] ;  [1] ; ORCiD logo [2] ; ORCiD logo [1]
  1. Inst. Charles Gerhardt de Montpellier, Montpellier (France); Electrochemical Energy Network Storage, Amiens (France)
  2. RWTH Aachen Univ. (Germany). Inst. of Inorganic Chemistry (IPC)
  3. Forschungszentrum Julich (Germany). Peter Grunberg Institute (PGI), Julich Centre for Neutron Science (JCNS); Univ. of Liege, (Belgium). Inst. of Chemistry
  4. Forschungszentrum Julich (Germany). Peter Grunberg Institute (PGI), Julich Centre for Neutron Science (JCNS); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science & Technology Division
  5. Normandie Univ., Rouvray (France)
Publication Date:
Grant/Contract Number:
Accepted Manuscript
Journal Name:
Angewandte Chemie (International Edition)
Additional Journal Information:
Journal Name: Angewandte Chemie (International Edition); Journal Volume: 55; Journal Issue: 16; Journal ID: ISSN 1433-7851
Research Org:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
25 ENERGY STORAGE; batteries; carbodiimide; lithium ions; sodium ions
OSTI Identifier:
Alternate Identifier(s):
OSTI ID: 1401420