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

J. P. Chen; R. T. Yang

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

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

J. P. Chen
, R. T. Yang

Department of Chemical and Biological Engineering

SUNY Buffalo

Research output: Contribution to journal › Article › peer-review

62 Scopus citations

Abstract

The semi-empirical extended Hückel molecular orbital theory is used to examine the feasibility and relative strengths of chemisorption of hydrogen on three faces of graphite: (0001) basal plane, (101̄0) zigzag face, and (112̄1) armchair face. Chemisorption of atomic hydrogen on zigzag and armchair faces is stable; however, the CH bond strength on zigzag face (∼ 89 kcal mol) is significantly stronger than that on armchair face (∼ 71 kcal mol). For the binding of hydrogen on basal plane, only metastable states exist and the adsorption is endothermic. The results also indicate that the free valence index of the zigzag edge carbon atoms is higher than that of the armchair edge atoms; hence zigzag edge possesses a higher reactivity for free radical reactions.

Original language	English
Pages (from-to)	481-488
Number of pages	8
Journal	Surface Science
Volume	216
Issue number	3
DOIs	https://doi.org/10.1016/0039-6028(89)90389-0
State	Published - Jun 2 1989

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title = "Chemisorption of hydrogen on different planes of graphite - A semi-empirical molecular orbital calculation",

abstract = "The semi-empirical extended H{\"u}ckel molecular orbital theory is used to examine the feasibility and relative strengths of chemisorption of hydrogen on three faces of graphite: (0001) basal plane, (10{\=1}0) zigzag face, and (11{\=2}1) armchair face. Chemisorption of atomic hydrogen on zigzag and armchair faces is stable; however, the CH bond strength on zigzag face (∼ 89 kcal mol) is significantly stronger than that on armchair face (∼ 71 kcal mol). For the binding of hydrogen on basal plane, only metastable states exist and the adsorption is endothermic. The results also indicate that the free valence index of the zigzag edge carbon atoms is higher than that of the armchair edge atoms; hence zigzag edge possesses a higher reactivity for free radical reactions.",

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T1 - Chemisorption of hydrogen on different planes of graphite - A semi-empirical molecular orbital calculation

AU - Chen, J. P.

AU - Yang, R. T.

PY - 1989/6/2

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N2 - The semi-empirical extended Hückel molecular orbital theory is used to examine the feasibility and relative strengths of chemisorption of hydrogen on three faces of graphite: (0001) basal plane, (101̄0) zigzag face, and (112̄1) armchair face. Chemisorption of atomic hydrogen on zigzag and armchair faces is stable; however, the CH bond strength on zigzag face (∼ 89 kcal mol) is significantly stronger than that on armchair face (∼ 71 kcal mol). For the binding of hydrogen on basal plane, only metastable states exist and the adsorption is endothermic. The results also indicate that the free valence index of the zigzag edge carbon atoms is higher than that of the armchair edge atoms; hence zigzag edge possesses a higher reactivity for free radical reactions.

AB - The semi-empirical extended Hückel molecular orbital theory is used to examine the feasibility and relative strengths of chemisorption of hydrogen on three faces of graphite: (0001) basal plane, (101̄0) zigzag face, and (112̄1) armchair face. Chemisorption of atomic hydrogen on zigzag and armchair faces is stable; however, the CH bond strength on zigzag face (∼ 89 kcal mol) is significantly stronger than that on armchair face (∼ 71 kcal mol). For the binding of hydrogen on basal plane, only metastable states exist and the adsorption is endothermic. The results also indicate that the free valence index of the zigzag edge carbon atoms is higher than that of the armchair edge atoms; hence zigzag edge possesses a higher reactivity for free radical reactions.

UR - https://www.scopus.com/pages/publications/0001620286

U2 - 10.1016/0039-6028(89)90389-0

DO - 10.1016/0039-6028(89)90389-0

M3 - Article

AN - SCOPUS:0001620286

SN - 0039-6028

VL - 216

SP - 481

EP - 488

JO - Surface Science

JF - Surface Science

IS - 3

ER -

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

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