Materials Theory and Modeling

Group leader: Dr. Emilia Olsson

Publications Materials Theory and Modeling

Emilia Olsson’s publications
before ARCNL

G. Liang, E. Olsson, J. Zou, Z. Wu, J. Li, C‐Z. Lu, A. M D’Angelo, B. Johannessen, L. Thomsen, B. Cowie, V. K. Peterson, Q. Cai, W. K. Pang, Z. Guo, Introducing 4s–2p Orbital Hybridization to Stabilize Spinel Oxide Cathodes for Lithium-Ion Batteries, Angewandte Chemie, 61, 27, e202201969 (2022)

X. Yao, E. Olsson, J. Zhao, W. Feng, W. Luo, S. Tan, M. Huang, Y. Zhao, J. Huang, Q. Cai, L. Mai, Voltage plateau variation in a bismuth-potassium battery, Journal of Materials Chemistry A, 10, 6, 2917-2923 (2022)

H. Alptekin, H. Au, E. Olsson, J. Cottom, A. C. S. Jensen, T. F. Headen, Q. Cai, A. J. Drew, M. Crespo Ribadeneyra, M‐M. Titirici, Elucidation of the Solid Electrolyte Interphase Formation Mechanism in Micro‐Mesoporous Hard‐Carbon Anodes, Advanced Materials Interfaces, 2101267 (2021)

T. Yu, E. Olsson, G. Lian, L. Liu, F. Huo, X. Zhang, and Q. Cai, Prediction of the Liquid–Liquid Extraction Properties of Imidazolium-Based Ionic Liquids for the Extraction of Aromatics from Aliphatics, Journal of Chemical Information and Modeling, 61, 7 3376-3385 (2021)

E. Olsson, J. Cottom, and Q. Cai, Defects in Hard Carbon: Where Are They Located and How Does the Location Affect Alkaline Metal Storage?, Small, 2007652 (2021).

J. Yu, H. Zhang, E. Olsson, T. Yu, Z. Liu, S. Zhang, X. Huang, W. Li, and Q. Cai, A novel amorphous P4SSe2 compound as advanced anode for sodium-ion batteries in ether-based electrolyte, J. Mater. Chem. A, (2021) DOI: 10.1039/D1TA01218E.

E. Olsson, J. Cottom, H. Au, M-M. Titirici, Q. Cai, Investigating the Effect of Edge and Basal Plane Surface Functionalisation of Carbonaceous Anodes for Alkali Metal (Li/Na/K) Ion Batteries, Carbon N.Y., 177, 226-243 (2021).

E. Olsson, J. Cottom, H. Au, Z. Guo, A.C.S. Jensen, H. Alptekin, A.J. Drew, M.-M. Titirici, and Q. Cai, Elucidating the Effect of Planar Graphitic Layers and Cylindrical Pores on the Storage and Diffusion of Li, Na, and K in Carbon Materials, Adv. Funct. Mater. 30, 17, 1908209 (2020).

H. Au, H. Alptekin, A.C.S. Jensen, E. Olsson, C. O’Keefe, C.P. Grey, Q. Cai, A. J. Drew, and M-M. Titirici, A revised mechanistic model for sodium insertion in hard carbons, Energy Environ. Sci, 13, 10, 3469-3479 (2020).

H. Alptekin, H. Au, A.C.S. Jensen, E. Olsson, M. Goktas, T.F. Headen, P. Adelhelm, Q. Cai, A. J. Drew, M-M. Titirici, Sodium Storage Mechanism Investigations Through Structural Changes in Hard Carbons, ACS Appl. Ener. Mater. (2020).

T. Hussain, E. Olsson, K.A. Alhameedi, Q. Cai, and A. Karton, Functionalized Two-Dimensional Nanoporous Graphene as Efficient Global Anode Materials for Li-, Na-, K-, Mg-, and Ca-Ion Batteries, J Phys. Chem. C, 9, (2020).

E. Olsson, T. Hussain, A. Karton, and Q. Cai, The adsorption and migration behavior of divalent metals (Mg, Ca, and Zn) on pristine and defective graphene, Carbon N. Y. 163, 276 (2020).

Y. Boyjoo, H. Shi, E. Olsson, Q. Cai, Z. Wu, J. Liu, G. Qing, and M. Lu, Molecular‐Level Design of Pyrrhotite Electrocatalyst Decorated Hierarchical Porous Carbon Spheres as Nanoreactors for Lithium–Sulfur Batteries, Adv. Energy Mater. 2000651 (2020).

T. Zhang, E. Olsson, M. Choolaei, V. Stolojan, C. Feng, H. Wu, S. Wang, and Q. Cai, Synthesis and Electrochemical Properties of Bi2MoO6/Carbon Anode for Lithium-Ion Battery Application, Materials, 13, 1132 (2020).

J. Bai, X. Chen, E. Olsson, H. Wu, S. Wang, Q. Cai, and C. Feng, Synthesis of Bi2S3/carbon nanocomposites as anode materials for lithium-ion batteries, J. Mater. Sci. Technol. 50, 92 (2020).

A.C.S. Jensen, E. Olsson, H. Au, H. Alptekin, Z. Yang, S. Cottrell, K. Yokoyama, Q. Cai, M.-M. Titirici, and A.J. Drew, Local mobility in electrochemically inactive sodium in hard carbon anodes after the first cycle, J. Mater. Chem. A 8, 743 (2020).

E. Olsson, J. Cottom, X. Aparicio-Anglès, and N.H. De Leeuw, Combined density functional theory and molecular dynamics study of Sm0.75A0.25Co1−xMnxO2.88 (A = Ca, Sr; x = 0.125, 0.25) cathode material for next generation solid oxide fuel cell, PCCP. 22, 692 (2020).

E. Olsson, G. Chai, M. Dove, and Q. Cai, Adsorption and migration of alkali metals (Li, Na, and K) on pristine and defective graphene surfaces, Nanoscale 11, 5274 (2019).

E. Olsson, Q. Cai, J. Cottom, R. Jakobsen, and A.L. Shluger, Structural, elastic, vibrational and electronic properties of amorphous Sm2O3 from Ab Initio calculations, Comput. Mater. Sci. 169, 109119 (2019).

E. Olsson, J. Cottom, X. Aparicio-Anglès, and N.H. de Leeuw, Computational study of the mixed B-site perovskite SmBxCo1−xO3−d (B= Mn, Fe, Ni, Cu) for next generation solid oxide fuel cell cathodes, PCCP. 21, 9407 (2019).

J. Cottom, A. Bochkarev, E. Olsson, K. Patel, M. Munde, J. Spitaler, M.N. Popov, M. Bosman, and A. L. Shluger, Modeling of Diffusion and Incorporation of Interstitial Oxygen Ions at the TiN/SiO2 Interface, ACS Appl. Mater. Interfaces 11, 36232 (2019).

U. Guharoy, T. Ramirez Reina, E. Olsson, S. Gu, and Q. Cai, Theoretical insights of Ni2P (0001) surface towards its potential applicability in CO2 conversion via dry reforming of methane, ACS Catal. 9, 3487 (2019).

E. Olsson, X. Aparicio-Anglès, and N.H. de Leeuw, A computational study of the electronic properties, ionic conduction, and thermal expansion of Sm1−xAxCoO3 and Sm1−xAxCoO3−x/2 (A = Ba2+, Ca2+, Sr2+, and x = 0.25, 0.5) as intermediate temperature SOFC cathodes, PCCP. 19, 13960 (2017).

E. Olsson, X. Aparicio-Anglès, and N.H. de Leeuw, A DFT+U study of the structural, electronic, magnetic, and mechanical properties of cubic and orthorhombic SmCoO3, J. Chem. Phys. 145, 224704 (2016).

E. Olsson, X. Aparicio-Anglès, and N.H. de Leeuw, Ab initio study of vacancy formation in cubic LaMnO3 and SmCoO3 as cathode materials in solid oxide fuel cells, J. Chem. Phys. 145, 014703 (2016).