Skip to main content

Advertisement

Table 3 Observed and scaled calculated IR-active frequencies (cm−1) for chromate adsorbed onto ferrihydrite

From: Density functional theory modeling of chromate adsorption onto ferrihydrite nanoparticles

Observed/assignment Outer-sphere Mono(A) Bi(A) Bi(B)
765/Bi 763 732 784
800/Monoa 792 782 815
811
820-825/Monob 829
830/OS + Bia 856 846 838 841
873-875/OS + Mono 874 874 850
880/Bi
905-910/Mono 924 919
930/Bi 944 948 928
955/Bi 973 953
1003 962
1022
1063
1070
1083
1100
  1. B3LYP/6-311+G(d,p) scaled by 0.967 (NIST Computational Chemistry Comparison and Benchmark DataBase)
  2. aRef. [19]
  3. bRef. [8, 20], and this study