Understanding the adsorption behavior of heavy metals and metalloids on clay minerals is essential for remediating heavy metal-contaminated soils.The adsorption of heavy metals and metalloids on illite(001)and sodium ...Understanding the adsorption behavior of heavy metals and metalloids on clay minerals is essential for remediating heavy metal-contaminated soils.The adsorption of heavy metals and metalloids on illite(001)and sodium montmorillonite(Na-MMT)(001)surfaces was investigated using first-principles calculations in this study,especially As atom and H_(3)AsO_(3) molecule.The adsorption energies of the As atom were−1.94 eV on the illite(001)and−0.56 eV on the Na-MMT(001),whereas,the adsorption energies of the H_(3)AsO_(3) molecule were−1.40 eV on illite(001)and−1.01 eV on Na-MMT(001).The above results indicate that the adsorption was more energetically favorable on illite(001).Additionally,compared to Na-MMT(001),there were more significant interactions between the atoms/molecules on the illite(001).After As atom and H_(3)AsO_(3) molecule adsorption,the electrons were transferred from mineral surface atoms to the adsorbates on both illite(001)and Na-MMT(001)surfaces.Moreover,the adsorption of As atom on illite(001)and Na-MMT(001)surfaces were more energy favorable compared to Hg,Cd,and Cr atoms.Overall,this work provides new insights into the adsorption behavior of As atoms and As molecules on illite and Na-MMT.The results indicate that illite rich soils are more prone to contamination by arsenic compared to soils primarily composed of Na-MMT minerals.展开更多
Ab initio calculations are used to understand the fundamental mechanism of the solid solution softening/hardening of the Mo-binary system.The results reveal that the Mo-Ti,Mo-Ta,Mo-Nb,and Mo-W interactions are primari...Ab initio calculations are used to understand the fundamental mechanism of the solid solution softening/hardening of the Mo-binary system.The results reveal that the Mo-Ti,Mo-Ta,Mo-Nb,and Mo-W interactions are primarily attractive with negative heats of formation,while the interactions of Mo-Re,and Mo-Zr would be mainly repulsive with positive heats of formation.It is also shown that the addition of Re and Zr would cause the solid solution softening of Mo by the decrease of the unstable stacking fault energy and the increase of ductility.On the contrary,the elements of W,Ta,Ti,and Nb could bring about the solid-solution hardening of Mo through the impediment of the slip of the dislocation and the decrease of ductility.Electronic structures indicate that the weaker/stronger chemical bonding due to the alloying elements should fundamentally induce the solid solution softening/hardening of Mo.The results are discussed and compared with available evidence in literatures,which could deepen the fundamental understanding of the solid solution softening/hardening of the binary metallic system.展开更多
基金Project(22376221)supported by the National Natural Science Foundation of ChinaProject(2024JJ2074)supported by the Natural Science Foundation of Hunan Province,ChinaProject(2023QNRC001)supported by the Young Elite Scientists Sponsorship Program by CAST。
文摘Understanding the adsorption behavior of heavy metals and metalloids on clay minerals is essential for remediating heavy metal-contaminated soils.The adsorption of heavy metals and metalloids on illite(001)and sodium montmorillonite(Na-MMT)(001)surfaces was investigated using first-principles calculations in this study,especially As atom and H_(3)AsO_(3) molecule.The adsorption energies of the As atom were−1.94 eV on the illite(001)and−0.56 eV on the Na-MMT(001),whereas,the adsorption energies of the H_(3)AsO_(3) molecule were−1.40 eV on illite(001)and−1.01 eV on Na-MMT(001).The above results indicate that the adsorption was more energetically favorable on illite(001).Additionally,compared to Na-MMT(001),there were more significant interactions between the atoms/molecules on the illite(001).After As atom and H_(3)AsO_(3) molecule adsorption,the electrons were transferred from mineral surface atoms to the adsorbates on both illite(001)and Na-MMT(001)surfaces.Moreover,the adsorption of As atom on illite(001)and Na-MMT(001)surfaces were more energy favorable compared to Hg,Cd,and Cr atoms.Overall,this work provides new insights into the adsorption behavior of As atoms and As molecules on illite and Na-MMT.The results indicate that illite rich soils are more prone to contamination by arsenic compared to soils primarily composed of Na-MMT minerals.
基金Project(51801129)supported by the National Natural Science Foundation of ChinaProject supported by the State Key Laboratory of Powder Metallurgy,China。
文摘Ab initio calculations are used to understand the fundamental mechanism of the solid solution softening/hardening of the Mo-binary system.The results reveal that the Mo-Ti,Mo-Ta,Mo-Nb,and Mo-W interactions are primarily attractive with negative heats of formation,while the interactions of Mo-Re,and Mo-Zr would be mainly repulsive with positive heats of formation.It is also shown that the addition of Re and Zr would cause the solid solution softening of Mo by the decrease of the unstable stacking fault energy and the increase of ductility.On the contrary,the elements of W,Ta,Ti,and Nb could bring about the solid-solution hardening of Mo through the impediment of the slip of the dislocation and the decrease of ductility.Electronic structures indicate that the weaker/stronger chemical bonding due to the alloying elements should fundamentally induce the solid solution softening/hardening of Mo.The results are discussed and compared with available evidence in literatures,which could deepen the fundamental understanding of the solid solution softening/hardening of the binary metallic system.
