Xiaoqiang Liu

TL;DR: Using the density functional theory (DFT) and grand canonical Monte Carlo (GCMC) simulation, the adsorptions of each individual gas molecule (CH4, CO2, H2O or N2) and their mixed gases on heterogeneous surface models of coal (HSMC) have been investigated systematically as discussed by the authors.

TL;DR: Control experiments indicate that during catalyst preparation the presence of Na2SO4 and Na2S is beneficial for the in-situ transformation of Co3O4 into catalytically active Co-B alloys accompanying with positive change in surface morphology during the NaBH4 hydrolysis, thereby inducing excellent hydrogen generation rate of up to 4425 mL·min-1·gcat-1.

TL;DR: In this article, the adsorption sites and orientations of coalbed methane (CH 4 ) on graphenes were systematically considered and the strongest binding mode in which three hydrogen atoms of CH 4 direct to graphene surface was observed for N-doped graphene.

TL;DR: In this paper, the binding energy of CO 2 with 2-methylpyridine, C 13 H 9 N, C 23 H 12 N, and N-doped graphenes has been investigated by the density functional theory including dispersion correction (DFT-D3) method.

TL;DR: An unprecedent reaction of indoline-2,3-diones and (triphenylphosphonio)difluoroacetate (PDFA) afforded novel 3-fluoroalkenyl-3-trifluoromethyl-2-oxindoles in moderate to excellent yields.