Table 7 MC parameters obtain form adsorption of CAE on Al (111) (Material studio software (version 7.0) https://www.fullversiondl.com/accelrys-materials-studio-v7-0/.
Structures | Total energy | Adsorption energy, kcal mol−1 | Rigid adsorption energy, kcal mol−1 | Deformation energy, kcal mol−1 | Compound dEads/dN, kcal mol−1 | H2O dEads/dNi, kcal mol−1 |
|---|---|---|---|---|---|---|
Al (1 1 0) Glucose-6-phosphate/H2O | − 496.312 | − 4054.908 | − 591.579 | − 3469.1 | − 207.676 | − 17.45 |
Al (1 1 0) Malic acid/H2O | − 559.061 | − 4060.12 | − 568.607 | − 3491.0 | − 218.1 | − 17.60 |
Al (1 1 0) Oxalic acid/H2O | 8.2980 | − 3550.298 | − 87.251 | − 3463.047 | − 179.5 | − 16.49 |
