6 article(s) from Du, Aijun
- Full Research Paper
- Published 22 Feb 2019
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Figure 1: (a) Adsorption energy of CO2 and H2O on various single transition metal (TM) doped BN monolayers. (...
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Figure 2: The most stable, optimized configurations of CO2 (a) and H2O (b) adsorption on Mo-doped BN monolaye...
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Figure 3: The profile of the Gibbs free energy. A standardized isolated CO2 molecule and a clean Mo-doped BN ...
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Figure 4: Optimized geometric configurations of the various intermediates with the lowest energy in each step...
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Figure 5: (a) Top and side view of three moieties divided with *OCHO. (b) Charge variation of the three moiet...
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- Full Research Paper
- Published 05 Jun 2018
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Figure 1: Top and side views of the most favorable NO and NO2 adsorption configurations on monolayers of MoS2...
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Figure 2: (a–c) TDOS and magnetic charge distribution of (a) the pristine MoS2 monolayer, and MOS2 with (b) a...
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Figure 3: Spin orbital-resolved band structures for WS2 with (a) adsorbed NO and (b–e) adsorbed NO2. The red ...
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Figure 4: TDOS of (a) the pristine WS2 monolayer, and the WS2 monolayer with (b) NO adsorbed and (c) NO2 adso...
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- Full Research Paper
- Published 11 May 2018
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Figure 1: (a) Top view of ThTaN3 with green, grey, and brown spheres representing Th, N, and Ta atoms, respec...
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Figure 2: The modulation of band gap (red line) by hydrostatic and tensile strain (−8% to +7%) in ThTaN3 by u...
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Figure 3: Band structures of ThTaN3 calculated by the HSE+SOC method under a strain of −8% to 0%. The Fermi l...
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Figure 4: Orbital-resolved band structures for ThTaN3 under 5% compressive strain as calculated by the HSE (t...
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Figure 5: Band structures for 3D cubic ThTaN3 with a 5% compressive strain as calculated by the HSE+SOC metho...
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- Full Research Paper
- Published 19 Apr 2018
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Figure 1: Crystal structure side view of (a) SiAs2 bulk (3 × 2 super cells) and (b) GeAs2 bulk (red: silicon,...
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Figure 2: Phonon band structure of a monolayer of (a) SiAs2 and (b) GeAs2 along the high-symmetry points in t...
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Figure 3: Band structure for SiAs2 and GeAs2 calculated by the HSE-Wannier function method. The Fermi level i...
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Figure 4: Calculated light absorption spectrum of monolayers of SiAs2 (green) and GeAs2 (blue) using HSE func...
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Figure 5: (a,c) GW-band structures and (b,d) BSE-optical absorption spectra of SiAs2 and GeAs2, respectively.
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- Full Research Paper
- Published 23 Dec 2015
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Figure 1: The geometrical structures of Sn, SnH, and SnF lattices from top (a–c) and side (d–f) views. Color ...
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Figure 2: Minimum pathway for noble gases (He, Ne and Ar) penetrating through 2D Sn lattice under (a) 0%, (b)...
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Figure 3: Minimum pathway for noble gases (He, Ne and Ar) passing through a 2D SnH lattice under (a) 0%, (b) ...
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Figure 4: Minimum pathway for noble gases (He, Ne and Ar) passing through a 2D SnF lattice under (a) 0%, (b) ...
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Figure 5: Diffusion rate (a) and selectivity (b) for noble gases (He, Ne and Ar) penetrating through 2D Sn, S...
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- Full Research Paper
- Published 07 Apr 2014
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Figure 1: Sites for CO2 adsorption on BC59. The B and C atoms of HH B–C and HP B–C sites are represented as ‘...
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Figure 2: Configuration of physisorbed CO2 on neutral BC59. Atom colour code: grey, carbon; pink, boron; red,...
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Figure 3: LUMO of neutral BC59. The orbitals are drawn at an isosurface value of 0.02. The colours of the orb...
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Figure 4: Mulliken charge distribution of (a) neutral BC59 and (b) 1e−-BC59. The atoms are shaded based on th...
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Figure 5: (a) CO2 chemisorption and (b) transition structure for CO2 chemisorption on 1e−-charged BC59. Atom ...
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Figure 6: Intrinsic reaction pathway for CO2 chemisorption on 1e−-charged BC59 from the physisorbed configura...
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