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Table 1 Calculated binding energies E b (eV), charge differences of adsorbed CrO4 2− anions Δq (e), and internuclear distances (Å)

From: Ab Initio Computational Study of Chromate Molecular Anion Adsorption on the Surfaces of Pristine and B- or N-Doped Carbon Nanotubes and Graphene

Type of doping

Configuration

E b

q

(R C-O)min

(R B(N)-O)min

R 1 Cr-O

(R C-Cr)min

(R B(N)-Cr)min

Undoped

CNT (3,3)-und

−4.84

−0.83

1.4161

1.8377

2.9312

CNT (5,5)-und

−4.71

−0.9

1.4365

1.8538

2.9093

GR-und

1

−3.93

−0.97

1.4678

1.8507

3.0149

2

−3.57

−0.82

3.1343

3.1465

3.2281

1.6566

1.6576

1.6421

3.5174

B-doped

CNT (3,3)-B

−1.77

−0.59

2.5342

1.4481

1.7887

3.5543

2.9702

CNT (5,5)-B

−2.3

−0.64

2.5608

1.4759

1.8014

3.4881

2.925

GR-B

−2.54

−0.81

2.4693

1.5179

1.8067

3.3706

3.0236

N-doped

CNT (3,3)-N

−7.37

−1.11

2.3351

1.4807

1.8844

3.5806

2.9706

CNT (5,5)-N

−6.68

−1.12

2.441

1.5197

1.8917

3.3126

2.9419

GR-N

−7.85

−0.98

1.4075

2.3792

1.861

2.9778

3.3815

  1. (R C-O ) min, (R C-Cr ) min, (R B(N)-O ) min, (R B(N)-Cr ) min shortest internuclear distances between atoms of adsorbents (C, B, or N) and atoms of CrO4 2− anions (O or Cr), R 1 Cr−O internuclear distances between closest to the adsorbent O atoms and Cr atoms

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