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	Author	Wang, Y.; Yuan, Y.; Liao, X.; Van Tendeloo, G.; Zhao, Y.; Sun, C.
	Title	Chip-based in situ TEM investigation of structural thermal instability in aged layered cathode			Type	A1 Journal article
	Year	2023	Publication	Nanoscale Advances	Abbreviated Journal
	Volume	5	Issue	16	Pages	4182-4190
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	Thermally induced oxygen release is an intrinsic structural instability in layered cathodes, which causes thermal runaway issues and becomes increasingly critical with the continuous improvement in energy density. Furthermore, thermal runaway events always occur in electrochemically aged cathodes, where the coupling of the thermal and electrochemical effect remains elusive. Herein, we report the anomalous segregation of cobalt metal in an aged LiCoO2 cathode, which is attributed to the local exposure of the high-energy (100) surface of LiCoO2 and weak interface Co-O dangling bonds significantly promoting the diffusion of Co. The presence of the LCO-Co interface severely aggregated the oxygen release in the form of dramatic Co growth. A unique particle-to-particle oxygen release pathway was also found, starting from the isolated high reduction areas induced by the cycling heterogeneity. This study provides atomistic insight into the robust coupling between the intrinsic structural instability and electrochemical cycling.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	001030149900001	Publication Date	2023-07-14
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2516-0230	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	4.7	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 4.7; 2023 IF: NA
	Call Number	UA @ admin @ c:irua:198281			Serial	8841
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	Author	Javdani, Z.; Hassani, N.; Faraji, F.; Zhou, R.; Sun, C.; Radha, B.; Neyts, E.; Peeters, F.M.; Neek-Amal, M.
	Title	Clogging and unclogging of hydrocarbon-contaminated nanochannels			Type	A1 Journal article
	Year	2022	Publication	The journal of physical chemistry letters	Abbreviated Journal	J Phys Chem Lett
	Volume	13	Issue	49	Pages	11454-11463
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The recent advantages of the fabrication of artificial nanochannels enabled new research on the molecular transport, permeance, and selectivity of various gases and molecules. However, the physisorption/chemisorption of the unwanted molecules (usually hydrocarbons) inside nanochannels results in the alteration of the functionality of the nanochannels. We investigated contamination due to hydrocarbon molecules, nanochannels made of graphene, hexagonal boron nitride, BC2N, and molybdenum disulfide using molecular dynamics simulations. We found that for a certain size of nanochannel (i.e., h = 0.7 nm), as a result of the anomalous hydrophilic nature of nanochannels made of graphene, the hydrocarbons are fully adsorbed in the nanochannel, giving rise to full uptake. An increasing temperature plays an important role in unclogging, while pressure does not have a significant role. The results of our pioneering work contribute to a better understanding and highlight the important factors in alleviating the contamination and unclogging of nanochannels, which are in good agreement with the results of recent experiments.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000893147700001	Publication Date	2022-12-05
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1948-7185	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	5.7	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 5.7
	Call Number	UA @ admin @ c:irua:192815			Serial	7263
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	Author	Sun, C.; Street, M.; Zhang, C.; Van Tendeloo, G.; Zhao, W.; Zhang, Q.
	Title	Boron structure evolution in magnetic Cr₂O₃ thin films			Type	A1 Journal article
	Year	2022	Publication	Materials Today Physics	Abbreviated Journal
	Volume	27	Issue		Pages	100753-100757
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	B substituting O in antiferromagnetic Cr2O3 is known to increase the Ne ' el temperature, whereas the actual B dopant site and the corresponding functionality remains unclear due to the complicated local structure. Herein, A combination of electron energy loss spectroscopy and first-principles calculations were used to unveil B local structures in B doped Cr2O3 thin films. B was found to form either magnetic active BCr4 tetrahedra or various inactive BO3 triangles in the Cr2O3 lattice, with a* and z* bonds exhibiting unique spectral features. Identification of BO3 triangles was achieved by changing the electron momentum transfer to manipulate the differential cross section for the 1s-z* and 1s-a* transitions. Modeling the experimental spectra as a linear combination of simulated B K edges reproduces the experimental z* / a* ratios for 15-42% of the B occupying the active BCr4 structure. This result is further supported by first-principles based thermodynamic calculations.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000827323200003	Publication Date	2022-06-09
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2542-5293	ISBN		Additional Links	UA library record; WoS full record
	Impact Factor	11.5	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 11.5
	Call Number	UA @ admin @ c:irua:189660			Serial	7078
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	Author	Sun, C.; Liao, X.; Peng, H.; Zhang, C.; Van Tendeloo, G.; Zhao, Y.; Wu, J.
	Title	Interfacial gliding-driven lattice oxygen release in layered cathodes			Type	A1 Journal article
	Year	2022	Publication	Cell reports physical science	Abbreviated Journal
	Volume	3	Issue	1	Pages
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	The oxygen release of layered cathodes causes many battery failures, but the underlying mechanism in an actual working cathode is still elusive as it involves secondary agglomerates that introduce complicated boundary structures. Here, we report a general structure instability on the mismatch boundaries driven by interfacial gliding-it introduces a shear stress causing a distortion of the metal-oxygen octahedra framework that reduces its kinetic stability. The migration of cations and diffusion of oxygen vacancies continue to degrade the whole particle from the boundary to the interior, followed by the formation of nano-sized cracks on the fast-degrading interfaces. This work reveals a robust chemical and mechanical interplay on the oxygen release inherent to the intergranular boundaries of layered cathodes. It also suggests that radially patterned columnar grains with low-angle planar boundaries would be an efficient approach to mitigate the boundary oxygen release.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000745659500012	Publication Date	2021-12-20
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN		ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: NA
	Call Number	UA @ admin @ c:irua:186420			Serial	6961
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	Author	Peng, X.; Peng, H.; Zhao, K.; Zhang, Y.; Xia, F.; Lyu, J.; Van Tendeloo, G.; Sun, C.; Wu, J.
	Title	Direct visualization of atomic-scale heterogeneous structure dynamics in MnO₂ nanowires			Type	A1 Journal article
	Year	2021	Publication	Acs Applied Materials & Interfaces	Abbreviated Journal	Acs Appl Mater Inter
	Volume	13	Issue	28	Pages	33644-33651
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	Manganese oxides are attracting great interest owing to their rich polymorphism and multiple valent states, which give rise to a wide range of applications in catalysis, capacitors, ion batteries, and so forth. Most of their functionalities are connected to transitions among the various polymorphisms and Mn valences. However, their atomic-scale dynamics is still a great challenge. Herein, we discovered a strong heterogeneity in the crystalline structure and defects, as well as in the Mn valence state. The transitions are studied by in situ transmission electron microscopy (TEM), and they involve a complex ordering of [MnO6] octahedra as the basic building tunnels. MnO2 nanowires synthesized using solution-based hydrothermal methods usually exhibit a large number of multiple polymorphism impurities with different tunnel sizes. Upon heating, MnO2 nanowires undergo a series of stoichiometric polymorphism changes, followed by oxygen release toward an oxygen-deficient spinel and rock-salt phase. The impurity polymorphism exhibits an abnormally high stability with interesting small-large-small tunnel size transition, which is attributed to a preferential stabilizer (K+) concentration, as well as a strong competition of kinetics and thermodynamics. Our results unveil the complicated intergrowth of polymorphism impurities in MnO2, which provide insights into the heterogeneous kinetics, thermodynamics, and transport properties of the tunnel-based building blocks.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000677540900101	Publication Date	2021-07-08
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1944-8244	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	7.504	Times cited		Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 7.504
	Call Number	UA @ admin @ c:irua:180450			Serial	6861
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	Author	Li, C.-F.; Zhao, K.; Liao, X.; Hu, Z.-Y.; Zhang, L.; Zhao, Y.; Mu, S.; Li, Y.; Li, Y.; Van Tendeloo, G.; Sun, C.
	Title	Interface cation migration kinetics induced oxygen release heterogeneity in layered lithium cathodes			Type	A1 Journal article
	Year	2021	Publication	Energy Storage Materials	Abbreviated Journal
	Volume	36	Issue		Pages	115-122
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	The irreversible release of the lattice oxygen in layered cathodes is one of the major degradation mechanisms of lithium ion batteries, which accounts for a number of battery failures including the voltage/capacity fade, loss of cation ions and detachment of the primary particles, etc. Oxygen release is generally attributed to the stepwise thermodynamic controlled phase transitions from the layered to spinel and rock salt phases. Here, we report a strong kinetic effect from the mobility of cation ions, whose migration barrier can be significantly modulated by the phase epitaxy at the degrading interface. It ends up with a clear oxygen release heterogeneity and completely different reaction pathways between the thin and thick areas, as well as the interparticle valence boundaries, both of which widely exist in the mainstream cathode design with the secondary agglomerates. This work unveils the origin of the heterogenous oxygen release in the layered cathodes. It also sheds light on the rational design of cathode materials with enhanced oxygen stability by suppressing the cation migration.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000620584300009	Publication Date	2020-12-24
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN		ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: NA
	Call Number	UA @ admin @ c:irua:176654			Serial	6730
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	Author	Liu, F.; Meng, J.; Xia, F.; Liu, Z.; Peng, H.; Sun, C.; Xu, L.; Van Tendeloo, G.; Mai, L.; Wu, J.
	Title	Origin of the extra capacity in nitrogen-doped porous carbon nanofibers for high-performance potassium ion batteries			Type	A1 Journal article
	Year	2020	Publication	Journal Of Materials Chemistry A	Abbreviated Journal	J Mater Chem A
	Volume	8	Issue	35	Pages	18079-18086
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	While graphite has limited capacity as an anode material for potassium-ion batteries, nitrogen-doped carbon materials are more promising as extra capacity can usually be produced. However, the mechanism behind the origin of the extra capacity remains largely unclear. Here, the potassium storage mechanisms have been systematically studied in freestanding and porous N-doped carbon nanofibers with an additional similar to 100 mA h g(-1)discharge capacity at 0.1 A g(-1). The extra capacity is generated in the whole voltage window range from 0.01 to 2 V, which corresponds to both surface/interface K-ion absorptions due to the pyridinic N and pyrrolic N induced atomic vacancies and layer-by-layer intercalation due to the effects of graphitic N. As revealed by transmission electron microscopy, the N-doped samples have a clear and enhanced K-intercalation reaction. Theoretical calculations confirmed that the micropores with pyridinic N and pyrrolic N provide extra sites to form bonds with K, resulting in the extra capacity at high voltage. The chemical absorption of K-ions occurring inside the defective graphitic layer will prompt fast diffusion of K-ions and full realization of the intercalation capacity at low voltage. The approach of preparing N-doped carbon-based materials and the mechanism revealed by this work provide directions for the development of advanced materials for efficient energy storage.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000569873400015	Publication Date	2020-08-03
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2050-7488; 2050-7496	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	11.9	Times cited	2	Open Access	OpenAccess
	Notes	; F. Liu and J. S. Meng contributed equally to this work. This work was supported by the National Natural Science Foundation of China (51832004 and 51521001), the National Key Research and Development Program of China (2016YFA0202603), and the Natural Science Foundation of Hubei Province (2019CFA001). The S/TEM work was performed at the Nanostructure Research Center (NRC), which is supported by the Fundamental Research Funds for the Central Universities (WUT: 2019III012GX, 2020III002GX), the State Key Laboratory of Advanced Technology for Materials Synthesis and Processing, and the State Key Laboratory of Silicate Materials for Architectures (all of the laboratories are at Wuhan University of Technology). ;			Approved	Most recent IF: 11.9; 2020 IF: 8.867
	Call Number	UA @ admin @ c:irua:172741			Serial	6573
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	Author	Sun, C.; Liao, X.; Xia, F.; Zhao, Y.; Zhang, L.; Mu, S.; Shi, S.; Li, Y.; Peng, H.; Van Tendeloo, G.; Zhao, K.; Wu, J.
	Title	High-voltage cycling induced thermal vulnerability in LiCoO₂ cathode : cation loss and oxygen release driven by oxygen vacancy migration			Type	A1 Journal article
	Year	2020	Publication	Acs Nano	Abbreviated Journal	Acs Nano
	Volume	14	Issue	5	Pages	6181-6190
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	The release of the lattice oxygen due to the thermal degradation of layered lithium transition metal oxides is one of the major safety concerns in Li-ion batteries. The oxygen release is generally attributed to the phase transitions from the layered structure to spinel and rocksalt structures that contain less lattice oxygen. Here, a different degradation pathway in LiCoO2 is found, through oxygen vacancy facilitated cation migration and reduction. This process leaves undercoordinated oxygen that gives rise to oxygen release while the structure integrity of the defect-free region is mostly preserved. This oxygen release mechanism can be called surface degradation due to the kinetic control of the cation migration but has a slow surface to bulk propagation with continuous loss of the surface cation ions. It is also strongly correlated with the high-voltage cycling defects that end up with a significant local oxygen release at low temperatures. This work unveils the thermal vulnerability of high-voltage Li-ion batteries and the critical role of the surface fraction as a general mitigating approach.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000537682300101	Publication Date	2020-04-17
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1936-0851	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	17.1	Times cited	8	Open Access	Not_Open_Access
	Notes	; C.S., X.L., and F.X. contributed equally to this work. This work was supported by the National Natural Science Foundation of China (21905169). The S/TEM work was performed at the Nanostructure Research Center (NRC), which is supported by the Fundamental Research Funds for the Central Universities (WUT: 2019III012GX), the State Key Laboratory of Advanced Technology for Materials Synthesis and Processing, and the State Key Laboratory of Silicate Materials for Architectures (all of the laboratories are at Wuhan University of Technology). ;			Approved	Most recent IF: 17.1; 2020 IF: 13.942
	Call Number	UA @ admin @ c:irua:170246			Serial	6537
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