Research Article
First-Principle Study of H2 Adsorption on LaFeO3(110) Surface
Table 3
Mulliken population on O short bridge in Model I.
| | Layer | Atom | Charges before adsorption | Charges
after adsorption |
| | | H
H | | 0.40
0.40 |
| | First | O
O
O
O | −0.61
−0.61
−0.61
−0.61 | −0.68
−0.82
−0.82
−0.64 |
| | Second | O
La
Fe | −0.65
1.68
0.77 | −0.65
1.65
0.76 |
| | Third | O | −0.69 | −0.69 |
| | Fourth | O
Fe
La | −0.70
1.23
0.28 | −0.70
1.21
0.29 |
|
|
