All Stories

  1. Rational design single-atom modified Zr2CO2 MXene as a promising catalyst for nitrogen reduction reaction

    Article • International Journal of Hydrogen Energy, January 2024, Elsevier

    Dr Yan Song

  2. An effective method in modulating thermally activated delayed fluorescence (TADF) emitters from green to blue emission: the role of the phenyl ring

    Article • Physical Chemistry Chemical Physics, January 2024, Royal Society of Chemistry

    Dr Yan Song

  3. Theoretical study of the effects of alloying elements on TiO2/Ti2AlNb interface adhesion properties

    Article • Physical Chemistry Chemical Physics, January 2024, Royal Society of Chemistry

    Dr Yan Song

  4. Adsorption properties of nucleobases on Fe, Co, Ni loaded TiO2 surface from first principles calculations

    Article • Chemical Physics Letters, July 2023, Elsevier

    Dr Yan Song

  5. Theoretical study of M2CO2 MXenes stability and adsorption properties for heavy metals ions removal from water

    Article • Computational Materials Science, March 2023, Elsevier

    Dr Yan Song

  6. From aggregation-caused quenching to aggregation-induced delayed fluorescence: the impact of the effect of substituents

    Article • Journal of Materials Chemistry C, January 2023, Royal Society of Chemistry

    Dr Yan Song

  7. Research Progress of First Principles Studies on Oxidation Behaviors of Ti-Al Alloys and Alloying Influence

    Article • Metals, June 2021, MDPI AG

    Dr Yan Song

  8. A systematic computational investigation of the water splitting and N2 reduction reaction performances of monolayer MBenes

    Article • Physical Chemistry Chemical Physics, January 2021, Royal Society of Chemistry

    Dr Yan Song

  9. Functionalized M2TiC2Tx MXenes (M = Cr and Mo; T = F, O, and OH) as high performance electrode materials for sodium ion batteries

    Article • Physical Chemistry Chemical Physics, January 2021, Royal Society of Chemistry

    Dr Yan Song

  10. The substituent effect on the photophysical and charge transport properties of non-planar dibenzo[a,m]rubicenes

    Article • New Journal of Chemistry, January 2021, Royal Society of Chemistry

    Dr Yan Song

  11. Catalytic mechanisms of TiH2 thin layer on dehydrogenation behavior of fluorite-type MgH2: A first principles study

    Article • International Journal of Hydrogen Energy, August 2020, Elsevier

    Dr Yan Song

  12. Enhancing adhesion of Al2O3 scale on Ti-Al intermetallics by alloying: A first principles study

    Article • Computational Materials Science, August 2020, Elsevier

    Dr Yan Song

  13. Highly reversible oxygen redox in layered compounds enabled by surface polyanions

    Article • Nature Communications, July 2020, Springer Science + Business Media

    Dr Yan Song

  14. First-principles investigation on stability and oxygen adsorption behavior of a O/B2 interface in Ti2AlNb alloys

    Article • Journal of Alloys and Compounds, March 2020, Elsevier

    Dr Yan Song

  15. A systematic investigation of the catalytic performances of monolayer carbon nitride nanosheets C1−xNx

    Article • Physical Chemistry Chemical Physics, January 2020, Royal Society of Chemistry

    Dr Yan Song

  16. First principles study of structural stability against the distribution of Mg and Al atoms and adsorption behaviors of heavy metals of attapulgite

    Article • Computational Materials Science, November 2019, Elsevier

    Dr Yan Song

  17. Nanostructure of Cr2CO2 MXene Supported Single Metal Atom as an Efficient Bifunctional Electrocatalyst for Overall Water Splitting

    Article • ACS Applied Energy Materials, August 2019, American Chemical Society (ACS)

    Dr Yan Song

  18. Stabilization of Ca7Ge-type magnesium compounds by alloying of non-metal elements: A new family material for reversible hydrogen storage applications

    Article • International Journal of Hydrogen Energy, August 2019, Elsevier

    Dr Yan Song

  19. Etching and Exfoliation Properties of Cr2AlC into Cr2CO2 and the Electrocatalytic Performances of 2D Cr2CO2 MXene

    Article • The Journal of Physical Chemistry C, May 2019, American Chemical Society (ACS)

    Dr Yan Song

  20. Hydrogen induced changes of optical and magnetic properties of nanocrystalline Zn0.95Gd0.03M0.02O (M=Al,Mg): Experimental and DFT studies

    Article • Journal of Alloys and Compounds, March 2019, Elsevier

    Dr Yan Song

  21. Deep insights into the exfoliation properties of MAX to MXenes and the hydrogen evolution performances of 2D MXenes

    Article • Journal of Materials Chemistry A, January 2019, Royal Society of Chemistry

    Dr Yan Song

  22. Hierarchical Ni2P/Cr2CTx(MXene) composites with oxidized surface groups as efficient bifunctional electrocatalysts for overall water splitting

    Article • Journal of Materials Chemistry A, January 2019, Royal Society of Chemistry

    Dr Yan Song

  23. Single molybdenum atom anchored on 2D Ti2NO2 MXene as a promising electrocatalyst for N2 fixation

    Article • Nanoscale, January 2019, Royal Society of Chemistry

    Dr Yan Song

  24. The doping and oxidation of 2D black and blue phosphorene: a new photocatalyst for nitrogen reduction driven by visible light

    Article • Physical Chemistry Chemical Physics, January 2019, Royal Society of Chemistry

    Dr Yan Song

  25. Theoretical investigations of the substituent effect on the electronic and charge transport properties of butterfly molecules

    Article • New Journal of Chemistry, January 2019, Royal Society of Chemistry

    Dr Yan Song

  26. Generalized stacking fault energy of carbon-alloyed paramagnetic $ \gamma $ -Fe

    Article • Journal of Physics Condensed Matter, December 2018, Institute of Physics Publishing

    Dr Yan Song

  27. Effects of alloying elements on the stability of TiO2 and their diffusion properties studied by first principles calculations

    Article • Materials Today Communications, December 2018, Elsevier

    Dr Yan Song

  28. Two-Dimensional, Ordered, Double Transition Metal Carbides (MXenes): A New Family of Promising Catalysts for the Hydrogen Evolution Reaction

    Article • The Journal of Physical Chemistry C, November 2018, American Chemical Society (ACS)

    Dr Yan Song

  29. The impact of diperfluorophenyl and thienyl substituents on the electronic structures and charge transport properties of the fused thiophene semiconductors

    Article • International Journal of Quantum Chemistry, October 2018, Wiley

    Dr Yan Song

  30. Strengthening Adhesion of the Hydroxyapatite and Titanium Interface by Substituting Silver and Zinc: A First Principles Investigation

    Article • ACS Applied Nano Materials, August 2018, American Chemical Society (ACS)

    Dr Yan Song

  31. Stability and hydrogen adsorption properties of Mg/Mg2Ni interface: A first principles study

    Article • International Journal of Hydrogen Energy, August 2018, Elsevier

    Dr Yan Song

  32. Transition metal modification and carbon vacancy promoted Cr2CO2(MXenes): a new opportunity for a highly active catalyst for the hydrogen evolution reaction

    Article • Journal of Materials Chemistry A, January 2018, Royal Society of Chemistry

    Dr Yan Song

  33. First principles study of dehydrogenation properties of alkali/alkali-earth metal doped Mg7TiH16

    Article • Journal of Alloys and Compounds, December 2017, Elsevier

    Dr Yan Song

  34. Influence of alloying elements on stability and adhesion ability of TiAl/TiO 2 interface by first-principles calculations

    Article • Intermetallics, June 2017, Elsevier

    Dr Yan Song

  35. Structural and magnetic properties and DFT analysis of ZnO:(Al,Er) nanoparticles

    Article • RSC Advances, January 2017, Royal Society of Chemistry

    Dr Yan Song

  36. Structural transformations in Li2MnSiO4: evidence that a Li intercalation material can reversibly cycle through a disordered phase

    Article • Journal of Materials Chemistry A, January 2017, Royal Society of Chemistry

    Dr Yan Song

  37. Theoretical tuning of the singlet–triplet energy gap to achieve efficient long-wavelength thermally activated delayed fluorescence emitters: the impact of substituents

    Article • Physical Chemistry Chemical Physics, January 2017, Royal Society of Chemistry

    Dr Yan Song

  38. A first-principles study on interaction of Mg/Ni interface and its hydrogen absorption characteristics

    Article • Surface Science, July 2016, Elsevier

    Dr Yan Song

  39. Catalytic effect of Ti on dehydrogenation of Na 3 AlH 6 : A first principles investigation

    Article • International Journal of Hydrogen Energy, September 2015, Elsevier

    Dr Yan Song

  40. First-principles study of the bonding characteristics of TiAl(111)/Al2O3(0001) interface

    Article • Intermetallics, May 2015, Elsevier

    Dr Yan Song

  41. First principles study on stability and hydrogen adsorption properties of Mg/Ti interface

    Article • Physical Chemistry Chemical Physics, January 2015, Royal Society of Chemistry

    Dr Yan Song

  42. First-principles study of influence of Ti vacancy and Nb dopant on the bonding of TiAl/TiO2 interface

    Article • Intermetallics, June 2014, Elsevier

    Dr Yan Song

  43. Influences of alloying elements and oxygen on the stability and elastic properties of Mg17Al12

    Article • Journal of Alloys and Compounds, May 2014, Elsevier

    Dr Yan Song