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First-principles analysis of the C–N bond scission of methylamine on Mo-based model catalysts
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10.1063/1.3292028
/content/aip/journal/jcp/132/4/10.1063/1.3292028
http://aip.metastore.ingenta.com/content/aip/journal/jcp/132/4/10.1063/1.3292028

Figures

Image of FIG. 1.
FIG. 1.

Most stable adsorption configurations of , , , and the TSs of C–N bond breaking of on the clean, C(N, O)-modified Mo(100), , MoN(100), and Pt(100) surfaces. [ denotes the carbon-modified Mo(100) surface with the additional presence of subsurface carbon atom, and represent the on-surface carbon atom and the subsurface carbon atom, respectively.]

Image of FIG. 2.
FIG. 2.

Geometries of and MoN(100). Large gray balls denote Mo atoms, small gray balls denote C atoms, and blue balls denote N atoms.

Image of FIG. 3.
FIG. 3.

Adsorption site of and MoN(100). Large gray balls denote Mo atoms, small gray balls denote C atoms, and blue balls denote N atoms (up: top view; bottom: side view). [The hcp site resides above a subsurface carbon atom in the second substrate layer, and the fcc site resides above a subsurface molybdenum atom in the third substrate layer.]

Image of FIG. 4.
FIG. 4.

Linear relationships between the reaction barrier of the C–N bond cleavage of and the adsorption energy for the different modified atoms (C, N, and O) on Mo(100) (a), and the projected density of the Mo states at Fermi level for the and systems (, N, and O) (b).

Image of FIG. 5.
FIG. 5.

Linear relationships between the reaction barrier and the shift of -band center of modified atoms (X) at the most stable configuration of adsorption. (a) , N, and O ; and (b) (, , , and ).

Image of FIG. 6.
FIG. 6.

Linear relationships between the reaction barrier and the shift of -band center of modified atoms (X) at the TS. (a) , N, and O ; and (b) (, , , and ).

Image of FIG. 7.
FIG. 7.

Linear relationships between the reaction barrier and (a), (b) or (c). [; ; ; ; ; and .]

Tables

Generic image for table
Table I.

Adsorption of , , and on the clean, C(N, O)-modified Mo(100), , MoN(100), and Pt(100) surfaces (unit in eV).

Generic image for table
Table II.

Energy data of the C–N bond breaking of on the clean, C(N, O)-modified Mo(100), , MoN(100), and Pt(100) surfaces. ( is the reaction enthalpy, is the activation energy, the ZPE corrected activation energies are given in parenthesis, and is the imaginary frequency of the TS.)

Generic image for table
Table III.

Properties of the TSs of C–N cleavage of on the clean, C(N, O) preadsorbed Mo(100), , MoN(100), and Pt(100) surfaces (unit in angstrom).

Generic image for table
Table IV.

Energy decomposition of the calculated activation energy. [All of the energies are in eV. Values in parentheses are the contribution of the respective component to the activation energy with respect to the clean Mo(100) surface. Positive (negative) values indicate the component increases (decreases) the reaction barrier relative to the clean surface.]

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/content/aip/journal/jcp/132/4/10.1063/1.3292028
2010-01-27
2014-04-23
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: First-principles analysis of the C–N bond scission of methylamine on Mo-based model catalysts
http://aip.metastore.ingenta.com/content/aip/journal/jcp/132/4/10.1063/1.3292028
10.1063/1.3292028
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