Zobrazeno 1 - 6
of 6
pro vyhledávání: '"Nian-Xiang Qiu"'
Publikováno v:
Applied Surface Science. 389:894-905
Using the density functional theory (DFT) and grand canonical Monte Carlo (GCMC) simulation, the adsorptions of each of an individual gas molecule (CH4, CO2, H2O or N2) and their mixed gases on heterogeneous surface models of coal (HSMC) have been in
Publikováno v:
Chemical Research in Chinese Universities. 32:118-126
The density functional theory(DFT) was used to investigate the adsorptions of carbon dioxide(CO2) on kaolinite surfaces and the influences of Na+ and H2O on the adsorption. Both cluster and periodic models of kaolinite were considered. The calculated
Publikováno v:
ChemPhysChem. 15:3015-3025
First-principles calculations are used to explore the strong binding of lithium to boron- and carbon-doped BC2N monolayers (BC2NBC and BC2NCN, respectively) without the formation of lithium clusters. In comparison to BC2N and BC2NCB, lithium-decorate
Publikováno v:
International Journal of Hydrogen Energy. 39:9307-9320
Hydrogen adsorption and storage on calcium-decorated BC2N sheets doped by Boron or Carbon were investigated using the first-principles calculations. Unlike the weak bond between Ca atoms and pristine BC2N, doping boron or carbon atoms on BC2N sheet c
Publikováno v:
Applied Surface Science. 285:190-197
Graphene doped by nitrogen (N) and/or boron (B) is used to represent the surface models of coal with the structural heterogeneity. Through the density functional theory (DFT) calculations, the interactions between coalbed methane (CBM) and coal surfa
Publikováno v:
Surface Science. 616:85-92
The adsorption of carbon dioxide on N-containing molecular segment models of coal (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) metho