1.Liu Shuai,Wu Tao et al. DFT simulation-based screening of single transition metals supported on g-C3N4 for the catalytic oxidation of Hg0. Fuel 305 (2021): 121456.
2.Liu Shuai,Wu Tao et al. Theoretical insights of catalytic oxidation of Hg0 on g-C3N4-supported Fe/Co/Ni-based bi-metallic catalysts using O2 in coal-fired flue gas as the oxidant. Fuel 306 (2021): 121593.
3. Fengyu Tian, Honglei Zhang,Shuai Liu(共同作者), Tao Wu et al. Visible-light-driven CO2 reduction to ethylene on CdS: Enabled by structural relaxation-induced intermediate dimerization and enhanced by ZIF-8 coating, Applied Catalysis B: Environmental 285 (2021): 119834
4.Shuai Liu,Tao Wu, et al. DFT Study of the Oxidation of Hg0by O2on an Mn-doped Buckled g-C3N4Catalyst. Current Applied Physics, 40 (2022) 83-89.
5.Shuai Liu,Lin Chen, Tao Wu et al. Development of Pdn/g-C3N4adsorbent for Hg0removal–DFT study of influences of the support and Pd cluster size. Fuel, 254, (2019) 115537.
6.Shuai Liu,Hongping Li, Tunable electronic behavior in 3d transition metal doped 2H-WSe2,Physical E: Low-dimensional Systems and Nanostructures,87 (2017) 295-300
7.Wang Miao,Liu Shuai,et al. Co-regulation of intermediate binding and water activation in sulfur-doped bismuth nanosheets for electrocatalytic CO2 reduction to formate. Chemical Engineering Journal, 451 (2022) 139056.
8.Wang Miao,Liu Shuai,et al. Synergistic Geometric and Electronic Effects in Bi–Cu Bimetallic Catalysts for CO2Electroreduction to Formate over a Wide Potential Window. ACS Sustainable Chemistry & Engineering, 10.17 (2022) 5693-5701.
9.Yu Jiahui,Liu Shuai,et al. Cu-ZrO2catalysts with highly dispersed Cu nanoclusters derived from ZrO2@ HKUST-1 composites for the enhanced CO2hydrogenation to methanol. Chemical Engineering Journal, 419(2021) 129656.
10.Xueliang Mu,Shuai Liu,Tao Wu et al. Mechanistic and Experimental Study of the Formation of MoS2/HKUST-1 Core–Shell Composites on MoS2Quantum Dots with an Enhanced CO2Adsorption Capacity. Industrial & Engineering Chemistry Research 59.13 (2020): 5808-5817.
11.Haitao Zhao,Shuai Liu,Tao Wu et al. Mechanism of Hg0and O2interaction on the IrO2(110) surface: a density functional theory study. Energy & fuels 33.2 (2019): 1354-1362.
12.Hongping Li,Shuai Liu,Metallic impurities induced electronic transport in WSe2: First-principle calculations，Chemical physical letter, 658 (2016) 83-87（导师一作）
13.Hongping Li,Shuai Liu,Impurity-induced ferromagnetism and metallicity of WS2monolayer, Ceramics International 42 (2016) 2364-2369（导师一作）
14.Hongping Li,Shuai Liu,Atomic structures and electronic properties of Ta-doped 2H-NbSe2,RSC advance, 4 (2014) 57541-57546（导师一作）
15.Hongping Li,Shuai Liu,First-principles investigation of electronic and magnetic properties of double perovskite CaFeTi2O6, Physica E, 69 (2015) 133-137（导师一作）
16.Hongping Li,Shuai Liu,First-principles study of negative thermal expansion mechanism in A-site-ordered perovskite SrCu3Fe4O12,RSC advance, 5 (2015) 1801-1807（导师一作）
