Chemisorption of hydrogen on different planes of graphite — A semi-empirical molecular orbital calculation

Chen, J.P.; Yang, Ralph T.

doi:10.1016/0039-6028(89)90389-0

Cited by 58 publications

(15 citation statements)

References 18 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…An extended Hiickel molecular orbital (EHMO) study was undertaken to gain an understanding of the bonding of C2H4 with AgCSO,C,H;, Cu+SO,C,H;, and Ag+ and Cu+ on other anions. The EHMO computation program and other details were the same as those described earlier Chen and Yang, 1989). The detailed results are beyond the scope of this study, so only the relevant result will be discussed here.…”

Section: Molecular Orbital Calculationsmentioning

confidence: 98%

New sorbents for olefin/paraffin separations by adsorption via π ‐complexation

1995

View full text Add to dashboard Cite

show abstract

Section: Molecular Orbital Calculationsmentioning

confidence: 98%

New sorbents for olefin/paraffin separations by adsorption via π ‐complexation

1995

View full text Add to dashboard Cite

show abstract

“…The range of the superlattice in the electronic structure is found to be of the order of 25 lattice distances. Chen et al [11] found the chemisorption of hydrogen on the basal plane of graphite to be endothermic. A metastable state exists in all examined configurations, the most stable one being the on-top site.…”

Section: Hydrogen Atoms Cause Long-range Electronic Effects On Graphitementioning

confidence: 99%

Hydrogen Atoms Cause Long-Range Electronic Effects on Graphite

et al. 2000

View full text Add to dashboard Cite

We report on long-range electronic effects caused by hydrogen-carbon interaction at the graphite surface. Two types of defects could be distinguished with a combined mode of scanning tunneling microscopy and atomic force microscopy: chemisorption of hydrogen on the basal plane of graphite and atomic vacancy formation. Both types show a (sqrt[3]xsqrt[3])R30 degrees superlattice in the local density of states but have a different topographic structure. The range of modifications in the electronic structure, of fundamental importance for electronic devices based on carbon nanostructures, has been found to be of the order of 20-25 lattice constants.

show abstract

“…Quantum mechanics modelling studies have contributed to the evaluation of medium-to high-temperature interactions between carbonaceous material and oxygen carrying gases [20][21][22][23][24][25][26][27][28]. High-level molecular modelling techniques used to carry out comprehensive study of coal gasification reactions are often confronted with the complex nature of the large coal and char structures, which present challenging computational requirements.…”

Section: Tpd Transient Kinetics As Well As Other Characterisation Tmentioning

confidence: 99%

Density functional theory molecular modelling and experimental particle kinetics for CO2–char gasification

Roberts

Everson

Domazetis

et al. 2015

Carbon

View full text Add to dashboard Cite

Experimental measurements and DFT atomistic modelling were conducted to elucidate the mechanisms for gasification chemistry of char with CO2 gas. The molecular models used were based on experimental representations of coal chars derived from the vitrinite-and inertinite-rich South African coals at 1000 . The HRTEM and XRD techniques were used to construct parallelogram-shaped PAH stacks of highest frequency in the vitrinite-rich (7x7) and intertinite-rich (11x11) char structures. Computations were executed to get the nucleophillic Fukui functions, at DFT-DNP level, to elucidate the nature and proportions of carbon active sites and quantify their reactivity. The DFT-DNP-computed reaction pathways and transition states, to obtain the energy of reaction and activation energies for the gasification reactions of CO2 with active carbon sites were examined. These results were compared with TGA experimental results at 900-980 . The mean nucleophillic Fukui function of the H-terminated char models and active sites located at similar edge positions

show abstract

Chemisorption of hydrogen on different planes of graphite — A semi-empirical molecular orbital calculation

Cited by 58 publications

References 18 publications

New sorbents for olefin/paraffin separations by adsorption via π ‐complexation

New sorbents for olefin/paraffin separations by adsorption via π ‐complexation

Hydrogen Atoms Cause Long-Range Electronic Effects on Graphite

Density functional theory molecular modelling and experimental particle kinetics for CO2–char gasification

Contact Info

Product

Resources

About