Materials Chemistry

@ The Kathleen Lonsdale Building

Webmaster: Dr Scott Woodley


Dr Stephen A Shevlin

Room: 355

Internal telephone number: 30486

External telephone number: 02076790486

Email: S.Shevlin

First Degree obtained from the University of Birmingham
Second Degree obtained from UCL

Number of publications pre-2015: 32*
(*sourced from Web of Knowledge)

  Publications in 2014

1. Title: Describing excited state relaxation and localization in TiO2 nanoparticles using TD-DFT
Author(s): Berardo, Enrico; Hu, Han-Shi; van Dam, Hubertus J. J.; Shevlin S. A.; Woodley S M.; Kowalski K.; Zwijnenburg M. A.
Source: JOURNAL OF CHEMICAL THEORY AND COMPUTATION Volume: 10 Issue: 12 Pages: 5538-5548 Published: DEC 2014

2.Title: Fe2O3-TiO2 Nanocomposites for enhanced charge separation and photocatalytic activity
Author(s): Moniz, Savio J. A.; Shevlin, Stephen A.; An, Xiaoqiang; et al. Source: CHEMISTRY-A EUROPEAN JOURNAL Volume: 20 Issue: 47 Pages: 15571-15579 Published: NOV 17 2014

3. Title: Highly efficient photocatalytic H2 evolution from water using visible light and structure-controlled graphitic carbon nitride
Author(s): Martin, David James; Qiu, Kaipei; Shevlin, Stephen Andrew; et al.
Source: ANGEWANDTE CHEMIE-INTERNATIONAL EDITION Volume: 53 Issue: 35 Pages: 9240-9245 Published: AUG 25 2014

4. Title: Strain and orientation modulated bandgaps and effective masses of phosphorene nanoribbons
Author(s): Han, Xiaoyu; Stewart, Henry Morgan; Shevlin, Stephen A.; et al.
Source: NANO LETTERS Volume: 14 Issue: 8 Pages: 4607-4614 Published: AUG 2014

5. Title: Flexible and binder-free organic cathode for high-performance lithium-ion batteries
Author(s): Wu, H; Shevlin, S A; Meng, Q; Guo, W; Meng, Y; Lu, K; Wei, Z; Guo, ZX
Source: ADVANCED MATERIALS Volume 26, Pages 3338-3343, DOI: 10.1002/adma.201305452 Published: MAR 2014

6. Title: Modeling excited states in TiO2 nanoparticles: on the accuracy of a TD-DFT based description
Author(s): Berardo, E; Hu, H-S; Shevlin, SA; Woodley, SM; Kowalski, K; Zwijnenburg, MA
Source: JOURNAL OF CHEMICAL THEORY AND COMPUTATION Volume: 10 Issue: 3 Pages: 1189-1199 DOI: 10.1021/ct4010273 Published: MAR 2014

Publications in 2013

1. Title: Band alignment of rutile and anatase TiO2
Author(s): Scanlon, David O.; Dunnill, Charles W.; Buckeridge, John; et al.
Source: NATURE MATERIALS Volume: 12 Issue: 9 Pages: 798-801 DOI: 10.1038/NMAT3697 Published: SEP 2013

2. Title: Limits to Doping of Wide Band Gap Semiconductors
Author(s): Walsh, Aron; Buckeridge, John; Catlow, C. Richard A.; et al.
Source: CHEMISTRY OF MATERIALS Volume: 25 Issue: 15 Pages: 2924-2926 DOI: 10.1021/cm402237s Published: AUG 13 2013

3. Title: MgH2 Dehydrogenation Thermodynamics: Nanostructuring and Transition Metal Doping
Author(s): Shevlin, S. A.; Guo, Z. X.
Source: JOURNAL OF PHYSICAL CHEMISTRY C Volume: 117 Issue: 21 Pages: 10883-10891 DOI: 10.1021/jp3117648 Published: MAY 30 2013

4. Title: Accuracy of density functional theory in the prediction of carbon dioxide adsorbent materials
Author(s): Cazorla, Claudio; Shevlin, Stephen A.
Source: DALTON TRANSACTIONS Volume: 42 Issue: 13 Pages: 4670-4676 DOI: 10.1039/c3dt32713b Published: 2013

Publications in 2012

1. Title: Structure and Defect Chemistry of Low- and High-Temperature Phases of LiBH4
Author(s): Shevlin, S. A.; Cazorla, C.; Guo, Z. X.
Source: JOURNAL OF PHYSICAL CHEMISTRY C Volume: 116 Issue: 25 Pages: 13488-13496 DOI: 10.1021/jp3014805 Published: JUN 28 2012

2. Title: High inertness of W@Si-12 cluster toward O-2 molecule
Author(s): Li, S. F.; Xue, Xinlian; Zhai, Hao; et al.
Source: PHYSICS LETTERS A Volume: 376 Issue: 17 Pages: 1454-1459 DOI: 10.1016/j.physleta.2012.03.005 Published: MAR 26 2012

Publications in 2011

1. Title: Calcium-Based Functionalization of Carbon Materials for CO(2) Capture: A First-Principles Computational Study
Author(s): Cazorla C.; Shevlin S. A.; Guo Z. X.
Source: JOURNAL OF PHYSICAL CHEMISTRY C Volume: 115 Issue: 22 Pages: 10990-10995 DOI: 10.1021/jp201786h Published: JUN 9 2011

2. Title: Dehydrogenation mechanisms and thermodynamics of MNH2BH3 (M = Li, Na) metal amidoboranes as predicted from first principles
Author(s): Shevlin, SA; Kerkeni, B; Guo, ZX
Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Volume: 13 Issue: 17 Pages: 7649-7659 Published: 2011

Publications in 2010

1. Title: First-principles study of the stability of calcium-decorated carbon nanostructures
Author(s): Cazorla, C; Shevlin, SA; Guo, ZX
Source: PHYSICAL REVIEW B Volume: 82 Issue: 15 Article Number: 155454 Published: 2010

2. Title: Electronic and Optical Properties of Doped and Undoped (TiO2)(n) Nanoparticles
Author(s): Shevlin, SA; Woodley, SM
Source: JOURNAL OF PHYSICAL CHEMISTRY C Volume: 114 Issue: 41 Pages: 17333-17343 Published: 2010

3. Title: On the problem of cluster structure diversity and the value of data mining
Author(s): Sokol, AA; Catlow, CRA; Miskufova, M, Shevlin, SA; Al-Sunaidi, AA; Walsh, A; Woodley, SM
Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Volume: 12 Issue: 30 Pages: 8438-8445 Published: 2010

4. Title: Advances in computational studies of energy materials
Author(s): Catlow, CRA; Guo, ZX; Miskufova, M; Shevlin, SA; Smith, AGH; Sokol, AA; Walsh, A; Wilson, DJ; Woodley, SM

Publications in 2009

1. Title: Construction of nano- and microporous frameworks from octahedral bubble clusters
Author(s): Woodley, SM; Watkins, MB; Sokol, AA, et al.
Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Volume: 11 Issue: 17 Pages: 3176-3185 Published: 2009

2. Title: Bubbles and microporous frameworks of silicon carbide
Author(s): Watkins, MB; Shevlin, SA; Sokol, AA, et al.
Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Volume: 11 Issue: 17 Pages: 3186-3200 Published: 2009

3. Title: Density functional theory simulations of complex hydride and carbon-based hydrogen storage materials
Author(s): Shevlin, SA; Guo, ZX
Source: CHEMICAL SOCIETY REVIEWS Volume: 38 Issue: 1 Pages: 211-225 Published: 2009

Publications in 2008

1. Title: High-Capacity Room-Temperature Hydrogen Storage in Carbon Nanotubes via Defect-Modulated Titanium Doping
Author(s): Shevlin, SA; Guo, ZX
Source: JOURNAL OF PHYSICAL CHEMISTRY C Volume: 112 Issue: 44 Pages: 17456-17464 Published: 2008

2. Title: Multiscale simulation of onset plasticity during nanoindentation of Al (001) surface
Author(s): Jin, J; Shevlin, SA; Guo, ZX
Source: ACTA MATERIALIA Volume: 56 Issue: 16 Pages: 4358-4368 Published: 2008

3. Title: Hydrogen-induced magnetization and tunable hydrogen storage in graphitic structures
Author(s): Lei, Y; Shevlin, SA; Zhu, W, et al.
Source: PHYSICAL REVIEW B Volume: 77 Issue: 13 Article Number: 134114 Published: 2008

4. Title: Structure, optical properties and defects in nitride (III-V) nanoscale cage clusters
Author(s): Shevlin, SA; Guo, ZX; van Dam, HJJ, et al.
Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Volume: 10 Issue: 14 Pages: 1944-1959 Published: 2008