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