Research Article
First-Principle Study of H2 Adsorption on LaFeO3(110) Surface
Table 4
Mulliken population on O top in Model II.
| Layer | Atom | Charges before adsorption | Charges after adsorption |
| | H H | | −0.31 −0.31 |
| First | O Fe Fe Fe Fe La | −0.72 0.42 0.42 0.42 0.42 1.37 | −0.74 0.46 0.48 0.31 0.34 1.45 |
| Second | O | −0.74 | −0.73 |
| Third | O Fe La | −0.69 0.62 1.49 | −0.69 0.62 1.51 |
| Fourth | O | −0.70 | −0.70 |
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