XXXI International Mineral Processing Congress 2024 Proceedings/Washington, DC/Sep 29–Oct 3 2159
[28] Hou J, Dong F, Hu S, et al. Adsorption and dissocia-
tion behavior of water on pristine and defected cal-
cite {1 0 4} surfaces: A DFT study[J]. Applied Surface
Science, 2021, 556: 149777.
[29] Shuguang Z, Fengyun W. Density functional theory
study of interaction between calcite crystal and phos-
phonic acids[J]. Computers and Applied Chemistry,
2007, 24(11): 1489.
[30] Zhang H, Zhang R, Ni Y, et al. SO2 adsorption and
conversion on pristine and defected calcite {1 0 4}
surface: A density functional theory study[J]. Applied
Surface Science, 2022, 596: 153575.
[31] Mokkath J H. Water-calcite (104) surface interac-
tions using first-principles simulations[J]. Journal of
Physics and Chemistry of Solids, 2022, 161: 110394.
[32] Perdew J P, Wang Y. Accurate and simple analytic rep-
resentation of the electron-gas correlation energy[J].
Physical review B, 1992, 45(23): 13244.
[33] Vanderbilt D. Soft self-consistent pseudopotentials in
a generalized eigenvalue formalism[J]. Physical review
B, 1990, 41(11): 7892.
[34] umpertz, E. A.Electron-density distribution in zinc
blende[J].Zeitschrift für Elektrochemie und angewandte
physikalische Chemie, 1955, 59, 419–425.
[35] Qiu H, Wu B, Chen J, et al. Evaluation of adsorption
differences of DL-cysteine on sphalerite surfaces with
different degrees of iron substitution: Experimental
and DFT studies[J]. Minerals Engineering, 2023, 204:
108402.
[36] McFadzean B, Mkhonto P, Ngoepe P E. Interactions
of xanthates of increasing chain length with pyrite
surfaces: A DFT-D and microcalorimetry study[J].
Applied Surface Science, 2023, 607: 154910.
[37] Nørskov J K, Studt F, Abild-Pedersen F, et al.
Fundamental concepts in heterogeneous catalysis[M].
John Wiley &Sons, 2014.
[28] Hou J, Dong F, Hu S, et al. Adsorption and dissocia-
tion behavior of water on pristine and defected cal-
cite {1 0 4} surfaces: A DFT study[J]. Applied Surface
Science, 2021, 556: 149777.
[29] Shuguang Z, Fengyun W. Density functional theory
study of interaction between calcite crystal and phos-
phonic acids[J]. Computers and Applied Chemistry,
2007, 24(11): 1489.
[30] Zhang H, Zhang R, Ni Y, et al. SO2 adsorption and
conversion on pristine and defected calcite {1 0 4}
surface: A density functional theory study[J]. Applied
Surface Science, 2022, 596: 153575.
[31] Mokkath J H. Water-calcite (104) surface interac-
tions using first-principles simulations[J]. Journal of
Physics and Chemistry of Solids, 2022, 161: 110394.
[32] Perdew J P, Wang Y. Accurate and simple analytic rep-
resentation of the electron-gas correlation energy[J].
Physical review B, 1992, 45(23): 13244.
[33] Vanderbilt D. Soft self-consistent pseudopotentials in
a generalized eigenvalue formalism[J]. Physical review
B, 1990, 41(11): 7892.
[34] umpertz, E. A.Electron-density distribution in zinc
blende[J].Zeitschrift für Elektrochemie und angewandte
physikalische Chemie, 1955, 59, 419–425.
[35] Qiu H, Wu B, Chen J, et al. Evaluation of adsorption
differences of DL-cysteine on sphalerite surfaces with
different degrees of iron substitution: Experimental
and DFT studies[J]. Minerals Engineering, 2023, 204:
108402.
[36] McFadzean B, Mkhonto P, Ngoepe P E. Interactions
of xanthates of increasing chain length with pyrite
surfaces: A DFT-D and microcalorimetry study[J].
Applied Surface Science, 2023, 607: 154910.
[37] Nørskov J K, Studt F, Abild-Pedersen F, et al.
Fundamental concepts in heterogeneous catalysis[M].
John Wiley &Sons, 2014.