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Electronic Supplementary Information from the Perspectives of DFT Calculations, Thermodynamic Modeling, and Kinetic Monte Carlo Simulations

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Electronic Supplementary Information from the Perspectives of DFT Calculations, Thermodynamic Modeling, and Kinetic Monte Carlo Simulations Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics. This journal is © the Owner Societies 2020 Electronic Supplementary Information From the perspectives of DFT calculations, thermodynamic modeling, and kinetic Monte Carlo simulations: the interaction between hydrogen and Sc2C monolayers Thong Nguyen-Minh Le,abc Cheng-chau Chiu,a* Jer-Lai Kuoa* a Institute of Atomic and Molecular Sciences, Academia Sinica, Daan District, Taipei City 10617, Taiwan b Molecular Science and Technology Program, Taiwan International Graduate Program, Academia Sinica, Nangang District, Taipei City 11529, Taiwan c Department of Physics, National Central University, Zhongli District, Taoyuan City 32001, Taiwan *Corresponding authors’ email: [email protected], [email protected] S1 S1. Optimized structures and energies at LDA level S1.1. Free H2 Energy (eV): -6.69 Simulation cell vectors (Å): a = 15.0000000000000000 0.0000000000000000 0.0000000000000000 b = 0.0000000000000000 15.0000000000000000 0.0000000000000000 c = 0.0000000000000000 0.0000000000000000 15.0000000000000000 Fractional coordinates: No. Element x y z 1 H 0.376608868 0.326601368 0.343045126 2 H 0.360891132 0.368198632 0.317954874 S1.2. Sc2C (S) Energy (eV): -213.72 Simulation cell vectors (Å): a = 8.4200792804032201 4.8613350391388108 0.0000000000000000 b = 0.0000000000000000 9.7226700782775914 0.0000000000000000 c = 0.0000000000000000 0.0000000000000000 21.2637805938720987 Fractional coordinates: No. Element x y z 1 C 0.330770671 0.001121333 0.056775000 2 C 0.664104005 0.001121333 0.056775000 3 C 0.997437338 0.001121333 0.056775000 4 C 0.330770671 0.334454667 0.056775000 5 C 0.664104005 0.334454667 0.056775000 6 C 0.997437338 0.334454667 0.056775000 7 C 0.330770671 0.667788000 0.056775000 8 C 0.664104005 0.667788000 0.056775000 9 C 0.997437338 0.667788000 0.056775000 10 Sc 0.219659666 0.223343670 0.113445997 11 Sc 0.108548333 0.112232337 0.000104000 S2 12 Sc 0.552993000 0.223343670 0.113445997 13 Sc 0.441881667 0.112232337 0.000104000 14 Sc 0.886326333 0.223343670 0.113445997 15 Sc 0.775215000 0.112232337 0.000104000 16 Sc 0.219659666 0.556677004 0.113445997 17 Sc 0.108548333 0.445565671 0.000104000 18 Sc 0.552993000 0.556677004 0.113445997 19 Sc 0.441881667 0.445565671 0.000104000 20 Sc 0.886326333 0.556677004 0.113445997 21 Sc 0.775215000 0.445565671 0.000104000 22 Sc 0.219659666 0.890010337 0.113445997 23 Sc 0.108548333 0.778899004 0.000104000 24 Sc 0.552993000 0.890010337 0.113445997 25 Sc 0.441881667 0.778899004 0.000104000 26 Sc 0.886326333 0.890010337 0.113445997 27 Sc 0.775215000 0.778899004 -0.000601425 S1.3. Sc2CH2 (SH) Energy (eV): -298.31 Simulation cell vectors (Å): a = 8.4200792804032201 4.8613350391388108 0.0000000000000000 b = 0.0000000000000000 9.7226700782775914 0.0000000000000000 c = 0.0000000000000000 0.0000000000000000 21.2637805938720987 Fractional coordinates: No. Element x y z 1 H 0.223277208 0.226092817 0.142716198 2 H 0.112094579 0.114800501 0.353078748 3 H 0.556610541 0.226092817 0.142716198 4 H 0.445427912 0.114800501 0.353078748 5 H 0.889943874 0.226092817 0.142716198 6 H 0.778761246 0.114800501 0.353078748 7 H 0.223277208 0.55942615 0.142716198 8 H 0.112094579 0.448133835 0.353078748 9 H 0.556610541 0.55942615 0.142716198 10 H 0.445427912 0.448133835 0.353078748 11 H 0.889943874 0.55942615 0.142716198 12 H 0.778761246 0.448133835 0.353078748 13 H 0.223277208 0.892759483 0.142716198 S3 14 H 0.112094579 0.781467168 0.353078748 15 H 0.556610541 0.892759483 0.142716198 16 H 0.445427912 0.781467168 0.353078748 17 H 0.889943874 0.892759483 0.142716198 18 H 0.778761246 0.781467168 0.353078748 19 C 0.000883628 0.003900035 0.24783144 20 C 0.334216961 0.003900035 0.24783144 21 C 0.667550295 0.003900035 0.24783144 22 C 0.000883628 0.337233369 0.24783144 23 C 0.334216961 0.337233369 0.24783144 24 C 0.667550295 0.337233369 0.24783144 25 C 0.000883628 0.670566702 0.24783144 26 C 0.334216961 0.670566702 0.24783144 27 C 0.667550295 0.670566702 0.24783144 28 Sc 0.223115264 0.22604049 0.306283049 29 Sc 0.112074315 0.114996815 0.189416595 30 Sc 0.556448597 0.22604049 0.306283049 31 Sc 0.445407648 0.114996815 0.189416595 32 Sc 0.889781931 0.22604049 0.306283049 33 Sc 0.778740981 0.114996815 0.189416595 34 Sc 0.223115264 0.559373823 0.306283049 35 Sc 0.112074315 0.448330149 0.189416595 36 Sc 0.556448597 0.559373823 0.306283049 37 Sc 0.445407648 0.448330149 0.189416595 38 Sc 0.889781931 0.559373823 0.306283049 39 Sc 0.778740981 0.448330149 0.189416595 40 Sc 0.223115264 0.892707157 0.306283049 41 Sc 0.112074315 0.781663482 0.189416595 42 Sc 0.556448597 0.892707157 0.306283049 43 Sc 0.445407648 0.781663482 0.189416595 44 Sc 0.889781931 0.892707157 0.306283049 45 Sc 0.778740981 0.781663482 0.189416595 S1.4. Sc2CH2_(H2)2 (SH_(H2)) Energy (eV): -421.60 Simulation cell vectors (Å): a = 8.4200792804032201 4.8613350391388108 0.0000000000000000 b = 0.0000000000000000 9.7226700782775914 0.0000000000000000 c = 0.0000000000000000 0.0000000000000000 21.2637805938720987 S4 Fractional coordinates: No. Element x y z 1 H 0.145003185 0.096653394 0.111601137 2 H 0.145003185 0.429986715 0.111601137 3 H 0.145003185 0.763320088 0.111601137 4 H 0.478336513 0.096653394 0.111601137 5 H 0.478336513 0.429986715 0.111601137 6 H 0.478336513 0.763320088 0.111601137 7 H 0.811669827 0.096653394 0.111601137 8 H 0.811669827 0.429986715 0.111601137 9 H 0.811669827 0.763320088 0.111601137 10 H 0.054021060 0.144603238 0.119179934 11 H 0.054021060 0.477936566 0.119179934 12 H 0.054021060 0.811269879 0.119179934 13 H 0.387354404 0.144603238 0.119179934 14 H 0.387354404 0.477936566 0.119179934 15 H 0.387354404 0.811269879 0.119179934 16 H 0.720687747 0.144603238 0.119179934 17 H 0.720687747 0.477936566 0.119179934 18 H 0.720687747 0.811269879 0.119179934 19 H 0.243668213 0.197135732 0.466449112 20 H 0.243668213 0.530469060 0.466449112 21 H 0.243668213 0.863802373 0.466449112 22 H 0.577001572 0.197135732 0.466449112 23 H 0.577001572 0.530469060 0.466449112 24 H 0.577001572 0.863802373 0.466449112 25 H 0.910334885 0.197135732 0.466449112 26 H 0.910334885 0.530469060 0.466449112 27 H 0.910334885 0.863802373 0.466449112 28 H 0.199511245 0.288378745 0.459326237 29 H 0.199511245 0.621712089 0.459326237 30 H 0.199511245 0.955045402 0.459326237 31 H 0.532844603 0.288378745 0.459326237 32 H 0.532844603 0.621712089 0.459326237 33 H 0.532844603 0.955045402 0.459326237 34 H 0.866177917 0.288378745 0.459326237 35 H 0.866177917 0.621712089 0.459326237 36 H 0.866177917 0.955045402 0.459326237 37 H 0.231575921 0.223347306 0.186524674 38 H 0.231575921 0.556680620 0.186524674 39 H 0.231575921 0.890013993 0.186524674 40 H 0.564909279 0.223347306 0.186524674 41 H 0.564909279 0.556680620 0.186524674 42 H 0.564909279 0.890013993 0.186524674 43 H 0.898242593 0.223347306 0.186524674 44 H 0.898242593 0.556680620 0.186524674 S5 45 H 0.898242593 0.890013993 0.186524674 46 H 0.120593630 0.111646406 0.391682595 47 H 0.120593630 0.444979727 0.391682595 48 H 0.120593630 0.778313100 0.391682595 49 H 0.453926951 0.111646406 0.391682595 50 H 0.453926951 0.444979727 0.391682595 51 H 0.453926951 0.778313100 0.391682595 52 H 0.787260294 0.111646406 0.391682595 53 H 0.787260294 0.444979727 0.391682595 54 H 0.787260294 0.778313100 0.391682595 55 C 0.008979550 0.001294274 0.289110303 56 C 0.008979550 0.334627599 0.289110303 57 C 0.008979550 0.667960942 0.289110303 58 C 0.342312872 0.001294274 0.289110303 59 C 0.342312872 0.334627599 0.289110303 60 C 0.342312872 0.667960942 0.289110303 61 C 0.675646245 0.001294274 0.289110303 62 C 0.675646245 0.334627599 0.289110303 63 C 0.675646245 0.667960942 0.289110303 64 Sc 0.231085479 0.223694444 0.347717047 65 Sc 0.231085479 0.557027757 0.347717047 66 Sc 0.231085479 0.890361130 0.347717047 67 Sc 0.564418793 0.223694444 0.347717047 68 Sc 0.564418793 0.557027757 0.347717047 69 Sc 0.564418793 0.890361130 0.347717047 70 Sc 0.897752166 0.223694444 0.347717047 71 Sc 0.897752166 0.557027757 0.347717047 72 Sc 0.897752166 0.890361130 0.347717047 73 Sc 0.119640507 0.112577163 0.230503127 74 Sc 0.119640507 0.445910484 0.230503127 75 Sc 0.119640507 0.779243827 0.230503127 76 Sc 0.452973843 0.112577163 0.230503127 77 Sc 0.452973843 0.445910484 0.230503127 78 Sc 0.452973843 0.779243827 0.230503127 79 Sc 0.786307156 0.112577163 0.230503127 80 Sc 0.786307156 0.445910484 0.230503127 81 Sc 0.786307156 0.779243827 0.230503127 S1.5. Sc2CH2_(H2)4 (SH_(H2)2) Energy (eV): -543.85 Simulation cell vectors (Å): a = 8.4200792804032201 4.8613350391388108 0.0000000000000000 S6 b = 0.0000000000000000 9.7226700782775914 0.0000000000000000 c = 0.0000000000000000 0.0000000000000000 21.2637805938720987 Fractional coordinates: No. Element x y z 1 H 0.028702566 0.323874059 0.020834385 2 H 0.028702566 0.657207402 0.020834385 3 H 0.028702566 0.990540715 0.020834385 4 H 0.362035895 0.323874059 0.020834385 5 H 0.362035895 0.657207402 0.020834385 6 H 0.362035895 0.990540715 0.020834385 7 H 0.695369208 0.323874059 0.020834385 8 H 0.695369208 0.657207402 0.020834385 9 H 0.695369208 0.990540715 0.020834385 10 H 0.286476182 0.027488973 0.000430692 11 H 0.286476182 0.360822307 0.000430692 12 H 0.286476182 0.694155621 0.000430692 13 H 0.619809525 0.027488973 0.000430692 14 H 0.619809525 0.360822307 0.000430692 15 H 0.619809525 0.694155621 0.000430692 16 H 0.953142839 0.027488973 0.000430692 17 H 0.953142839 0.360822307 0.000430692 18 H 0.953142839 0.694155621 0.000430692 19 H 0.020715555 0.313061930 0.533923235 20 H 0.020715555 0.646395273 0.533923235 21 H 0.020715555 0.979728587 0.533923235 22 H 0.354048874
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