Abstract
The present chapter gives an overview of the recent investigations of the author on advanced materials for various industrial applications with practical impact in daily lives. One area is the energy sector that includes energy storage systems specifically the Li-ion battery technology. In this part, results on the potential electrodes and electrolytes for future all solid-state batteries are discussed. Industrial catalysis is another major area of research where the particular focus has been given on TiO2-based photocatalysts as well as mesoporous oxide-based heterogeneous catalysts. Finally, various mechanisms for the corrosion and protection against corrosion of materials are discussed. All the research activities are performed theoretically using various computational chemistry tools. This chapter provides a proper scientific roadmap for an “industrially develoved” future Bangladesh.
Access this chapter
Tax calculation will be finalised at checkout
Purchases are for personal use only
References
Al Mazouzi A, Alamo A, Lidbury D, Moinereau D, Van Dyck S (2011) PERFORM 60: prediction of the effects of radiation for reactor pressure vessel and in-core materials using multi-scale modelling – 60 years foreseen plant lifetime. Nucl Eng Des 241:3403–3415
Alauddin M, Islam MM, Hasan MK, Bredow T, Aziz MA (2016a) A theoretical investigation of the structural, spectroscopic and optical properties of adenine. Dhaka Univ J Sci 64(1):77–81
Alauddin M, Islam MM, Aziz MA (2016b) Structural, spectroscopic and optical properties of monohydrated adenine: a theoretical study. Dhaka Univ J Sci 64(2):157–161
Boudjemline A, Louail L, Islam MM, Diawara B (2011a) Dependence of pressure on elastic, electronic and optical properties of CeO2 and ThO2: a first principles study. Comput Mater Sci 50:2280–2286
Boudjemline A, Islam MM, Louail L, Diawara B (2011b) Electronic and optical properties of BAs under pressure. Physica B 406:4272–4277
Bredow T, Islam MM (2008) Theoretical study of low-index surfaces of trigonal B2O3. Surf Sci 602:2217–2221
Bruce PG, Saidi MY (1992) A two-step model of intercalation. Solid State Ionics 51:187–190
Costa D, Sharkas K, Islam MM, Marcus P (2009) Ab initio study of the chemical states of water on Cr2O3(0001): from the isolated molecule to saturation coverage. Surf Sci 603:2484–2493
Heitjans P, Indris S (2003) Diffusion and ionic conduction in nanocrystalline ceramics. J Phys Condens Matter 15:R1257–R1289
Heitjans P, Tobschall E, Wilkening M (2008) Ion transport and diffusion in nanocrystalline and glassy ceramics. Eur Phys J 161:97–108
Indris S, Heitjans P (2002) Heterogeneous 7Li NMR relaxation in nanocrystalline Li2O:B2O3 composites. J Non Cryst Solids 307–310:555–564
Indris S, Heitjans P, Uecker R, Roling B (2012) Li ion dynamics in a LiAlO2 single crystal studied by 7Li NMR spectroscopy and conductivity measurements. J Phys Chem C 116:14243–14247
Islam MM (2019) Power to gas: a green technology for decarbonization of the energy sector. In: Climate adaptation for a sustainable economy: lessons from Bangladesh, an emerging Tiger of Asia. Nova Science Publisher. ISBN: 978-1-53616-927-0
Islam MM, Bredow T (2009) Density functional theory study for the stability and ionic conductivity of Li2O surfaces. J Phys Chem C 113:672–676
Islam MM, Bredow T (2012) Theoretical investigation of migration pathways for Li diffusion in h-LiTiS2. Z Phys Chem 226:449
Islam MM, Bredow T (2015a) 3D Li diffusion in c-LiTiS2. Z Phys Chem 229:1265–1274
Islam MM, Bredow T (2015b) Interstitial Lithium diffusion pathways in γ-LiAlO2: a computational study. J Phys Chem Lett 6:4622–4626
Islam MM, Bredow T (2015c) Rutile band-gap states induced by doping with manganese in various oxidation states. J Phys Chem C 119:5534–5541
Islam MM, Bredow T (2016) Li ion diffusion in β –Li2TiO3: a theoretical study. J Phys Chem C 120:7061–7066
Islam MM, Maslyuk VV, Bredow T, Minot C (2005) Structural and electronic properties of Li2B4O7. J Phys Chem B 109:13597–13604
Islam MM, Bredow T, Minot C (2006a) Theoretical analysis of structural, energetic, electronic and defect properties of Li2O. J Phys Chem B 110:9413–9420
Islam MM, Bredow T, Minot C (2006b) Ionic conductivity of Li2B4O7. J Phys Chem B 110:17518–17523
Islam MM, Bredow T, Minot C (2006c) Comparison of trigonal B2O3 structures with high and low space group symmetry. Chem Phys Lett 418:565–568
Islam MM, Bredow T, Indris S, Heitjans P (2007a) Enhanced conductivity at the interface of Li2O:B2O3 nanocomposite: atomistic models. Phys Rev Lett 99(145502):1–4
Islam MM, Bredow T, Gerson A (2007b) Electronic properties of oxygen deficient and aluminium doped rutile. Phys Rev B 76(045217):1–9
Islam MM, Costa D, Calatayud M, Tielens F (2009a) Characterization of supported vanadium oxide species on silica: a periodic DFT investigation. J Phys Chem C 113:10740–10746
Islam MM, Diawara B, Maurice V, Marcus P (2009b) Bulk and surface properties of Cu2O. J Mol Struc Theochem 903:41–48
Islam MM, Diawara B, Maurice V, Marcus P (2009c) First principles investigation of the stabilization mechanism of the polar copper terminated Cu2O(111) surface. Surf Sci 603:2087–2095
Islam MM, Diawara B, Maurice V, Marcus P (2009d) Atomistic modeling of voiding mechanisms at oxide/alloy interfaces. J Phys Chem C Lett 113:9978–9981
Islam MM, Diawara B, Maurice V, Marcus P (2010) Surface reconstruction modes of Cu2O(001) surface: a first principles study. Surf Sci 604:1516
Islam MM, Bhuiyan MDH, Bredow T, Try A (2011a) Theoretical investigation of the non-linear optical properties of substituted anilines and N,N-dimethylaniline. Comput Theor Chem 967:165–170
Islam MM, Bredow T, Heitjans P (2011b) Formation and mobility of Li point defects in LiBO2: a first-principles investigation. J Phys Chem C 115:12343–12349
Islam MM, Bredow T, Gerson A (2011c) Electronic properties of vanadium-doped TiO2. ChemPhysChem 12:3467–3473
Islam MM, Calatayud M, Pacchioni G (2011d) Hydrogen adsorption and diffusion on the anatase TiO2 (101) surface: a first-principles investigation. J Phys Chem C 115:6809–6814
Islam MM, Noumet A-G, Wiame F, Bacos M-P, Diawara B, Maurice V, Marcus P (2011e) Reconstruction of TiAl intermetallic surfaces: a combined STM and DFT study. J Phys Chem C 115:3372–3377
Islam MM, Diawara B, Marcus P, Costa D (2011f) Synergy between iono-covalent bonds and van der Waals interactions in SAMs formation: a first-principles study of adsorption of carboxylic acids on the ZnO(0001) surface. Catal Today 177:39–49
Islam MM, Bredow T, Heitjans P (2012a) The ionic conductivity in lithium-boron oxide materials and its relation to structural, electronic and defect properties: insights from theory. J Phys Condens Matter 24(203201):1–29
Islam MM, Wilkening M, Heitjans P, Bredow T (2012b) Insights into Li+ migration pathways in α-Li3VF6: a first principles investigation. J Phys Chem Lett 3:3120–3124
Islam MM, Heitjans P, Bredow T (2016) Structural analysis and Li migration pathways in Ramsdellite Li2Ti3O7: a theoretical study. J Phys Chem C 120:5–10
Islam MM, Uhlendorf J, Witt E, Schmidt H, Heitjans P, Bredow T (2017a) Lithium diffusion mechanisms in β-LiMO2 (M = Al, Ga): a combined experimental and theoretical study. J Phys Chem C 121:27788–27796
Islam MM, Couvant T, Marcus P, Diawara B (2017b) Stress concentration in the bulk Cr2O3: Effects of temperature and point defects. J Chem 2017. Article ID 7039436: 8 pages
Kim C-S, Kim DJ, Hwang Y-H, Kim HK, Kim JN (2002) Electrical properties of Li2B4O7 single crystals in the [001] direction: comparison between crystals grown from Li2CO3 and B2O3 mixed powder and from Li2B4O7 powder. J Appl Phys 92:4644–4648
Kim S, Oguchi H, Toyama N, Sato T, Takagi S, Otomo T, Arunkumar D, Kuwata N, Kawamura J, Orimo S (2019) A complex hydride lithium superionic conductor for high-energy-density all-solid-state lithium metal batteries. Nat Commun 10:1081. (pp 1-9)
Kuhn A, Tobschall E, Heitjans P (2009) Li ion diffusion in nanocrystalline and nanoglassy LiAlSi2O6 and LiBO2 – structure-dynamics relations in two glass forming compounds. Z Phys Chem 223:1359–1377
Langer J, Epp V, Heitjans P, Mautner FA, Wilkening M (2013) Lithium motion in the anode material LiC6 as seen via time- domain 7Li NMR. Phys Rev B 88:094304
Lebreau F, Islam MM, Diawara B, Marcus P (2014) Structural, magnetic, electronic, defect, and diffusion properties of Cr2O3: a DFT+U study. J Phys Chem C 118:18133–18145
Maslyuk VV, Islam MM, Bredow T (2005) Electronic properties of compounds of the Li2O:B2O3 system. Phys Rev B 72(125101):9
Matin MA, Islam MM, Bredow T, Aziz MA (2017a) The effects of oxidation states, spin states and solvents on molecular structure, stability and spectroscopic properties of Fe-catechol complexes: a theoretical study. Adv Chem Eng Sci 7:137–153
Matin MA, Islam MM, Aziz MA (2017b) Characterization of Chromium-tris(catecholate) complex: a theoretical study. Dhaka Univ J Sci 65(2):113–117
Nakhal S, Lerch M, Koopman J, Islam MM, Bredow T (2013) Crystal structure of 3R- LiTiS2 and its stability compared to other polymorphs. Z Anorg Allg Chem 639:2822–2825
Ruprecht B, Wilkening M, Uecker R, Heitjans P (2012) Extremely slow Li ion dynamics in monoclinic Li2TiO3-probing macroscopic jump diffusion via 7Li NMR stimulated echoes. Phys Chem Chem Phys 14:11974–11980
Sasinska A, Bialuschewski D, Islam MM, Singh T, Deo M, Mathur S (2017) Experimental and theoretical insights into influence of hydrogen and nitrogen plasma on the water splitting performance of ALD grown TiO2 thin films. J Phys Chem C 121:15538–15548
Schmidt A, Lerch M, Eufinger J-P, Janek J, Tranca I, Islam MM, Bredow T, Dolle R, Wiemhöfer J-P, Boysen H, Hölzel M (2014a) Chlorine ion mobility in Cl-mayenite (Ca12Al14O32Cl2): an investigation combining high-temperature neutron powder diffraction, impedance spectroscopy and quantum-chemical calculations. Solid State Ionics 254:48–58
Schmidt A, Lerch M, Eufinger J-P, Janek J, Dolle R, Wiemhöfer H-D, Tranca I, Islam MM, Bredow T, Boysen H, Hölzel M (2014b) CN-mayenite Ca12Al14O32(CN)2: replacing mobile oxygen ions by cyanice ions. Solid State Sci 38:69–78
Stoyanova A, Islam MM, Borisov G, Bredow T, Lefterova E, Slavcheva E (2016) Effect of partial replacement of Pt-based catalysts with Fe- and co for oxygen evolution reaction in PEM water electrolysis: a combined theoretical and experimental study. J Prog Res Chem 3:158–165
Thinius S, Islam MM, Heitjans P, Bredow T (2014) Structure, defects and li+ migration pathways in LiC6. J Phys Chem C 118:2273–2280
Thinius S, Islam MM, Bredow T (2016) Reconstruction of low-index graphite surfaces. Surf Sci 649:60–65
Thinius S, Islam MM, Bredow T (2018) The structure of reconstructed chalcopyrite surfaces. Surf Sci 669:1–9
Tielens F, Islam MM, Skara G, De Proft F, Shishido T, Dzwigaj S (2012) Chromium sites in zeolite framework: chromyl or chromium hydroxyl groups? Microporous Mesoporous Mater 159:66–73
Van Der Geest AG, Islam MM, Couvant T, Diawara B (2013) Energy ordering of grain boundaries in Cr2O3: insights from theory. J Phys Condens Matter 25(485005):1–12
Werth V, Volgmann K, Islam MM, Heitjans P, Bredow T (2017) Density functional theory evaluated for structural and electronic properties of 1T-LixTiS2 and lithium ion migration in 1T-Li0.94TiS2, Z. Phys Chem 231(7–8):1263–1278
Wiame F, Islam MM, Salgin B, Swiatowska J, Costa D, Diawara B, Maurice V, Marcus P (2016) Zn effect on STM imaging of brass surfaces. Surf Sci 644:148–152
Wiedemann D, Islam MM, Nakhal S, Senyshyn A, Bredow T, Lerch M (2015) Lithium diffusion pathways in 3R-LixTiS2: a combined neutron diffraction and computational study. J Phys Chem C 119:11370–11381
Wiedemann D, Nakhal S, Rahn J, Witt E, Islam MM, Zander S, Heitjans P, Schmidt H, Bredow T, Wilkening M, Lerch M (2016) Unravelling ultraslow Lithium-ion diffusion in γ-LiAlO2: experiments with tracers, neutrons, and charge carriers. Chem Mater 28:915–924
Wiedemann D, Islam MM, Bredow T, Lerch M (2017) Diffusion pathways and activation energies in crystalline lithium-ion conductors. Z Phys Chem 231(7–8):1279–1302
Wilkening M, Küchler W, Heitjans P (2006) From ultraslow to fast lithium diffusion in the 2D ion conductor Li0.7TiS2 probed directly by stimulated-echo NMR and nuclear magnetic relaxation. Phys Rev Lett 97:065901
Wilkening M, Romanova EE, Nakhal S, Weber D, Lerch M, Heitjans P (2010) Time-resolved and site-specific insights into migration pathways of Li+ in α-Li3VF6 by 6Li 2D exchange MAS NMR. J Phys Chem C 114:19083–19088
Author information
Authors and Affiliations
Corresponding author
Editor information
Editors and Affiliations
Rights and permissions
Copyright information
© 2020 Springer Nature Switzerland AG
About this chapter
Cite this chapter
Islam, M.M. (2020). Investigation on Advanced Materials for Green Energy Development and Sustainable Industrial Processes. In: Islam, M., Hossain, M. (eds) Science and Technology Innovation for a Sustainable Economy. Springer, Cham. https://doi.org/10.1007/978-3-030-47166-8_1
Download citation
DOI: https://doi.org/10.1007/978-3-030-47166-8_1
Published:
Publisher Name: Springer, Cham
Print ISBN: 978-3-030-47165-1
Online ISBN: 978-3-030-47166-8
eBook Packages: Economics and FinanceEconomics and Finance (R0)