|
4 | 4 | name = "Metal Binding Energies" |
5 | 5 | shortDesc = "" |
6 | 6 | longDesc = """ |
7 | | -Metal binding energies and surface site densities. |
8 | | -The DFT calculations were performed by Katrin Blondal and Bjarne Kreitz (both Brown University) using Quantum Espresso with PAW PBE pseudopotentials. PBE was used as the xc-functional and a vdW-corr (DFT-D3) was applied. A 3x3 cell was used for the fcc(111) and hcp(0001) facets with 4 layers and a 1x3 cell with 12 layers for the (211) facets. Further the following settings were used: vaccum=10A (above and below), dftd3_version=4, dftd3_threebody=True, occupations='smearing', smearing='marzari-vanderbilt', degauss=0.005, mixing_mode='local-TF', tprnfor=True, nosym=True. |
| 7 | +Metal binding energies and surface site densities. |
| 8 | +The DFT calculations were performed by Katrin Blondal and Bjarne Kreitz (both Brown University) using Quantum Espresso with PAW PBE pseudopotentials. PBE was used as the xc-functional and a vdW-corr (DFT-D3) was applied. A 3x3 cell was used for the fcc(111) and hcp(0001) facets with 4 layers and a 1x3 cell with 12 layers for the (211) facets. Further the following settings were used: vaccum=10A (above and below), dftd3_version=4, dftd3_threebody=True, occupations='smearing', smearing='marzari-vanderbilt', degauss=0.005, mixing_mode='local-TF', tprnfor=True, nosym=True. |
9 | 9 | Structures were optimized in a multistep procedure according to Blondal et al. (https://doi.org/10.1021/acs.iecr.9b01464) with (1) a (2,2,1) k-point grid ((2,1,1) for (211) facets) and 40 Ry cutoff and (2) (4,4,1) grid ((4,2,1) for (211) facets) and 50 Ry until forces were below 0.01 eV/A. The single point energy was computed on a (6,6,1) grid ((6,4,1) for (211) facets) and 60 Ry. Prior to the relaxation, the lattice constant of the bulk metal was determined through optimization with the calculator settings using a k-point grid of (21,21,21). |
10 | 10 | """ |
11 | 11 | entry( |
|
21 | 21 | facet = "111", |
22 | 22 | metal = "Pt", |
23 | 23 | shortDesc = """fcc""", |
24 | | - longDesc = |
| 24 | + longDesc = |
25 | 25 | """ |
26 | 26 | Calculated by Katrin Blondal and Bjarne Kreitz at Brown University. The lattice constant is a=3.93 Angstrom. |
27 | 27 | """, |
|
40 | 40 | facet = "0001", |
41 | 41 | metal = "Ru", |
42 | 42 | shortDesc = """hcp""", |
43 | | - longDesc = |
| 43 | + longDesc = |
44 | 44 | """ |
45 | 45 | Calculated by Katrin Blondal and Bjarne Kreitz at Brown University. The lattice constant is a=2.70 Angstrom and c=4.27 Angstrom. |
46 | 46 | """, |
|
59 | 59 | facet = "111", |
60 | 60 | metal = "Rh", |
61 | 61 | shortDesc = """fcc""", |
62 | | - longDesc = |
| 62 | + longDesc = |
63 | 63 | """ |
64 | 64 | Calculated by Katrin Blondal and Bjarne Kreitz at Brown University. The lattice constant is a=3.8 Angstrom. |
65 | 65 | """, |
|
78 | 78 | facet = "111", |
79 | 79 | metal = "Ir", |
80 | 80 | shortDesc = """fcc""", |
81 | | - longDesc = |
| 81 | + longDesc = |
82 | 82 | """ |
83 | 83 | Calculated by Katrin Blondal and Bjarne Kreitz at Brown University. The lattice constant is a=3.85 Angstrom. |
84 | 84 | """, |
|
97 | 97 | facet = "111", |
98 | 98 | metal = "Au", |
99 | 99 | shortDesc = """fcc""", |
100 | | - longDesc = |
| 100 | + longDesc = |
101 | 101 | """ |
102 | 102 | Calculated by Katrin Blondal and Bjarne Kreitz at Brown University. The lattice constant is a=4.11 Angstrom. |
103 | 103 | """, |
|
116 | 116 | facet = "111", |
117 | 117 | metal = "Pd", |
118 | 118 | shortDesc = """fcc""", |
119 | | - longDesc = |
| 119 | + longDesc = |
120 | 120 | """ |
121 | 121 | Calculated by Katrin Blondal and Bjarne Kreitz at Brown University. The lattice constant is a=3.96 Angstrom. |
122 | 122 | """, |
|
135 | 135 | facet = "111", |
136 | 136 | metal = "Cu", |
137 | 137 | shortDesc = """fcc""", |
138 | | - longDesc = |
| 138 | + longDesc = |
139 | 139 | """ |
140 | 140 | Calculated by Katrin Blondal and Bjarne Kreitz at Brown University. The lattice constant is a=3.56 Angstrom. |
141 | 141 | """, |
|
154 | 154 | facet = "111", |
155 | 155 | metal = "Ag", |
156 | 156 | shortDesc = """fcc""", |
157 | | - longDesc = |
| 157 | + longDesc = |
158 | 158 | """ |
159 | 159 | Calculated by Katrin Blondal and Bjarne Kreitz at Brown University. The lattice constant is a=4.09 Angstrom. |
160 | 160 | """, |
|
173 | 173 | facet = "111", |
174 | 174 | metal = "Ni", |
175 | 175 | shortDesc = """fcc""", |
176 | | - longDesc = |
| 176 | + longDesc = |
177 | 177 | """ |
178 | 178 | Calculated by Katrin Blondal and Bjarne Kreitz at Brown University. The lattice constant is a=3.49 Angstrom. |
179 | 179 | """, |
|
192 | 192 | facet = "0001", |
193 | 193 | metal = "Co", |
194 | 194 | shortDesc = """hcp""", |
195 | | - longDesc = |
| 195 | + longDesc = |
196 | 196 | """ |
197 | 197 | Calculated by Katrin Blondal and Bjarne Kreitz at Brown University. The lattice constant is a=2.48 Angstrom and c=4.01 Angstrom. |
198 | 198 | """, |
|
211 | 211 | facet = "211", |
212 | 212 | metal = "Pt", |
213 | 213 | shortDesc = """fcc""", |
214 | | - longDesc = |
| 214 | + longDesc = |
215 | 215 | """ |
216 | 216 | Calculated by Katrin Blondal and Bjarne Kreitz at Brown University. The lattice constant is a=3.93 Angstrom. |
217 | 217 | """, |
|
230 | 230 | facet = "211", |
231 | 231 | metal = "Rh", |
232 | 232 | shortDesc = """fcc""", |
233 | | - longDesc = |
| 233 | + longDesc = |
234 | 234 | """ |
235 | 235 | Calculated by Katrin Blondal and Bjarne Kreitz at Brown University. The lattice constant is a=3.8 Angstrom. |
236 | 236 | """, |
|
249 | 249 | facet = "211", |
250 | 250 | metal = "Ag", |
251 | 251 | shortDesc = """fcc""", |
252 | | - longDesc = |
| 252 | + longDesc = |
253 | 253 | """ |
254 | 254 | Calculated by Katrin Blondal and Bjarne Kreitz at Brown University. The lattice constant is a=4.09 Angstrom. |
255 | 255 | """, |
|
268 | 268 | facet = "211", |
269 | 269 | metal = "Pd", |
270 | 270 | shortDesc = """fcc""", |
271 | | - longDesc = |
| 271 | + longDesc = |
272 | 272 | """ |
273 | 273 | Calculated by Katrin Blondal and Bjarne Kreitz at Brown University. The lattice constant is a=3.96 Angstrom. |
274 | 274 | """, |
|
287 | 287 | facet = "211", |
288 | 288 | metal = "Au", |
289 | 289 | shortDesc = """fcc""", |
290 | | - longDesc = |
| 290 | + longDesc = |
291 | 291 | """ |
292 | 292 | Calculated by Katrin Blondal and Bjarne Kreitz at Brown University. The lattice constant is a=4.11 Angstrom. |
293 | 293 | """, |
|
306 | 306 | facet = "211", |
307 | 307 | metal = "Ir", |
308 | 308 | shortDesc = """fcc""", |
309 | | - longDesc = |
| 309 | + longDesc = |
310 | 310 | """ |
311 | 311 | Calculated by Katrin Blondal and Bjarne Kreitz at Brown University. The lattice constant is a=3.85 Angstrom. |
312 | 312 | """, |
|
325 | 325 | facet = "211", |
326 | 326 | metal = "Ru", |
327 | 327 | shortDesc = """hcp""", |
328 | | - longDesc = |
| 328 | + longDesc = |
329 | 329 | """ |
330 | 330 | Calculated by Katrin Blondal and Bjarne Kreitz at Brown University. The lattice constant is a=2.70 Angstrom and c=4.27 Angstrom. |
331 | 331 | """, |
|
344 | 344 | facet = "211", |
345 | 345 | metal = "Co", |
346 | 346 | shortDesc = """hcp""", |
347 | | - longDesc = |
| 347 | + longDesc = |
348 | 348 | """ |
349 | 349 | Calculated by Katrin Blondal and Bjarne Kreitz at Brown University. The lattice constant is a=2.48 Angstrom and c=4.01 Angstrom. |
350 | 350 | """, |
|
363 | 363 | facet = "211", |
364 | 364 | metal = "Ni", |
365 | 365 | shortDesc = """fcc""", |
366 | | - longDesc = |
| 366 | + longDesc = |
367 | 367 | """ |
368 | 368 | Calculated by Katrin Blondal and Bjarne Kreitz at Brown University. The lattice constant is a=3.49 Angstrom. |
369 | 369 | """, |
|
382 | 382 | facet = "211", |
383 | 383 | metal = "Cu", |
384 | 384 | shortDesc = """fcc""", |
385 | | - longDesc = |
| 385 | + longDesc = |
386 | 386 | """ |
387 | 387 | Calculated by Katrin Blondal and Bjarne Kreitz at Brown University. The lattice constant is a=3.56 Angstrom. |
388 | 388 | """, |
389 | 389 | ) |
390 | 390 |
|
391 | 391 | entry( |
392 | 392 | index = 20, |
393 | | - label = "Li", |
| 393 | + label = "Li110", |
394 | 394 | bindingEnergies = { |
395 | 395 | 'H': (-0.91,'eV/molecule'), |
396 | 396 | 'C': (-0.5,'eV/molecule'), |
|
402 | 402 | facet = "110", |
403 | 403 | metal = "Li", |
404 | 404 | shortDesc = """fcc""", |
405 | | - longDesc = |
| 405 | + longDesc = |
406 | 406 | """ |
407 | 407 |
|
408 | 408 | """, |
|
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