| 排序 | 催化剂 | Ebind(eV) | 金属电荷(e) | d带中心 | 电负性 | Eads(O2-side) | Eads(O2-end) | Eads(O) | Eads(NO) | CIF Download |
| 301 | Ni1N1C1B2-pen | -5.01 | -0.24 | -1.54 | 6.23 | -1.04 | — | -3.49 | -2.01 | Download |
| 302 | Ni1B1N1C2-opp | -6.21 | -0.46 | -1.32 | 6.64 | -0.83 | -0.79 | -3.00 | -2.13 | Download |
| 303 | Ni1B1N1C2-hex | -6.04 | -0.46 | -1.74 | 6.64 | -0.84 | -2.14 | -3.44 | -1.73 | Download |
| 304 | Ni1B1N1C2-pen | -6.42 | -0.49 | -1.68 | 6.64 | -0.72 | -0.54 | -2.71 | -1.77 | Download |
| 305 | Ni1B1C1N2-opp | -6.28 | -0.54 | -1.32 | 7.03 | -0.89 | -1.61 | -3.07 | -1.79 | Download |
| 306 | Ni1B1C1N2-hex | -6.24 | -0.46 | -0.79 | 7.03 | -0.55 | -0.56 | 0.10 | -1.92 | Download |
| 307 | Ni1B1C1N2-pen | -6.61 | -0.44 | -0.84 | 7.03 | — | -0.61 | -3.04 | -1.78 | Download |
| 308 | Ni1O3S1 | -2.11 | -0.66 | -1.62 | 8.82 | — | — | — | — | Download |
| 309 | Ni1O2S2-opp | -2.61 | -0.46 | -1.25 | 8.13 | — | — | — | — | Download |
| 310 | Ni1O2S2-hex | -2.22 | -0.55 | -1.67 | 8.13 | — | — | — | — | Download |
| 311 | Ni1O2S2-pen | -2.60 | -0.53 | -1.53 | 8.13 | — | — | — | — | Download |
| 312 | Ni1O1S3 | -2.49 | -0.36 | -1.40 | 7.44 | — | — | — | — | Download |
| 313 | Ni1O3P1 | -2.55 | -0.55 | -1.31 | 8.50 | — | — | — | — | Download |
| 314 | Ni1O2P2-opp | -2.91 | -0.45 | -1.39 | 7.50 | — | — | — | — | Download |
| 315 | Ni1O2P2-hex | -3.67 | -0.32 | -1.20 | 7.50 | — | — | — | — | Download |
| 316 | Ni1O2P2-pen | -3.89 | -0.36 | -1.49 | 7.50 | — | — | — | — | Download |
| 317 | Ni1O1P3 | -4.38 | -0.23 | -1.71 | 6.50 | — | — | — | — | Download |
| 318 | Ni1O3B1 | -3.42 | -0.37 | -1.62 | 8.38 | — | — | — | — | Download |
| 319 | Ni1O2B2-opp | -4.09 | -0.33 | -2.32 | 7.26 | — | — | — | — | Download |
| 320 | Ni1O2B2-hex | -3.48 | -0.05 | -0.65 | 7.26 | — | — | — | — | Download |
| 321 | Ni1O2B2-pen | -5.08 | -0.08 | -0.63 | 7.26 | -2.01 | -0.72 | -3.56 | -1.84 | Download |
| 322 | Ni1O1B3 | -4.68 | 0.01 | -1.38 | 6.14 | — | — | — | — | Download |
| 323 | Ni1N1S3 | -3.69 | -0.46 | -1.73 | 7.12 | — | — | — | — | Download |
| 324 | Ni1N2S2-opp | -4.05 | -0.61 | -2.05 | 7.49 | — | — | — | — | Download |
| 325 | Ni1N2S2-hex | -5.78 | -0.62 | -1.88 | 7.49 | — | -0.08 | 1.16 | -0.28 | Download |
| 326 | Ni1N2S2-pen | -5.11 | -0.61 | -1.89 | 7.49 | — | -0.26 | 0.85 | -0.76 | Download |
| 327 | Ni1N3S1 | -5.92 | -0.73 | -2.24 | 7.86 | — | -0.06 | 1.09 | -0.34 | Download |
| 328 | Ni1N1P3 | -5.14 | -0.63 | -1.83 | 6.18 | — | -0.28 | — | -0.87 | Download |
| 329 | Ni1N2P2-opp | -5.30 | -0.46 | -1.81 | 6.86 | — | -0.29 | 0.86 | -0.76 | Download |
| 330 | Ni1N2P2-hex | -5.43 | -0.39 | -1.49 | 6.86 | 0.01 | — | — | -0.82 | Download |
| 331 | Ni1N2P2-pen | -5.72 | -0.43 | -1.57 | 6.86 | — | -0.06 | 1.41 | -0.39 | Download |
| 332 | Ni1N3P1 | -6.18 | -0.63 | -1.41 | 7.54 | — | 0.00 | — | -0.31 | Download |
| 333 | Ni1N1O3 | -2.74 | -0.75 | -1.31 | 9.18 | — | — | — | — | Download |
| 334 | Ni1N2O2-opp | -4.02 | -0.77 | -1.26 | 8.86 | — | — | — | — | Download |
| 335 | Ni1N2O2-hex | -4.43 | -0.81 | -1.70 | 8.86 | — | — | — | — | Download |
| 336 | Ni1N2O2-pen | -3.84 | -0.77 | -1.19 | 8.86 | — | — | — | — | Download |
| 337 | Ni1N3O1 | -5.81 | -0.85 | -2.12 | 8.54 | — | -0.13 | 0.42 | -1.08 | Download |
| 338 | Ni1N1B3 | -5.53 | -0.12 | -1.44 | 5.82 | — | -0.57 | -3.17 | -1.69 | Download |
| 339 | Ni1N2B2-opp | -5.33 | -0.31 | -1.69 | 6.62 | -0.57 | -0.48 | -0.05 | -1.24 | Download |
| 340 | Ni1N2B2-hex | -6.77 | -0.49 | -1.42 | 6.62 | -0.78 | -0.75 | -0.24 | -2.34 | Download |
| 341 | Ni1N2B2-pen | -5.14 | -0.26 | -0.87 | 6.62 | — | -1.05 | -3.71 | -2.26 | Download |
| 342 | Ni1N3B1 | -6.33 | -0.47 | -0.86 | 7.42 | — | -0.31 | -2.24 | -1.13 | Download |
| 343 | Ni1S4 | -4.18 | -0.36 | -1.97 | 6.75 | — | — | — | — | Download |
| 344 | Ni1S3C1 | -5.63 | -0.42 | -2.01 | 6.73 | — | -0.06 | 0.53 | -0.23 | Download |
| 345 | Ni1S2C2-opp | -6.14 | -0.45 | -1.75 | 6.70 | — | -0.05 | -1.18 | -0.58 | Download |
| 346 | Ni1S2C2-hex | -6.68 | -0.45 | -1.58 | 6.70 | — | -0.16 | 0.42 | -0.88 | Download |
| 347 | Ni1S2C2-pen | -5.80 | -0.47 | -1.49 | 6.70 | -0.01 | -0.07 | 1.41 | -0.32 | Download |
| 348 | Ni1S1C3 | -7.20 | -0.54 | -1.26 | 6.68 | 0.21 | -0.02 | 1.02 | -0.87 | Download |
| 349 | Ni1P4 | -5.79 | -0.04 | -2.34 | 5.50 | — | -0.11 | — | -0.41 | Download |
| 350 | Ni1P3C1 | -5.47 | -0.22 | -2.37 | 5.79 | — | -0.41 | 0.55 | -0.75 | Download |
| 351 | Ni1P2C2-opp | -5.12 | -0.32 | -1.49 | 6.08 | 0.00 | -0.18 | 0.69 | -0.96 | Download |
| 352 | Ni1P2C2-hex | -6.25 | -0.35 | -1.44 | 6.08 | — | -0.31 | 0.38 | -0.97 | Download |
| 353 | Ni1P2C2-pen | -5.45 | -0.31 | -1.84 | 6.08 | 0.28 | -0.19 | 0.72 | -0.89 | Download |
| 354 | Ni1P1C3 | -6.21 | -0.49 | -1.12 | 6.37 | — | — | -1.03 | -1.36 | Download |
| 355 | Ni1O4 | -1.24 | -0.77 | -1.55 | 9.50 | — | — | — | — | Download |
| 356 | Ni1O3C1 | -3.78 | -0.71 | -1.71 | 8.79 | — | — | — | — | Download |
| 357 | Ni1O2C2-opp | -6.26 | -0.76 | -1.67 | 8.08 | — | -0.16 | 0.37 | -1.07 | Download |
| 358 | Ni1O2C2-hex | -5.33 | -0.60 | -1.50 | 8.08 | — | -0.39 | -0.19 | -0.92 | Download |
| 359 | Ni1O2C2-pen | -6.79 | -0.63 | -1.40 | 8.08 | — | -0.13 | 0.71 | -0.76 | Download |
| 360 | Ni1O1C3 | -7.29 | -0.60 | -1.03 | 7.37 | -0.21 | -0.25 | — | -1.26 | Download |
| 361 | Ni1B4 | -5.43 | 0.08 | -0.97 | 5.02 | — | -0.76 | -2.85 | -1.90 | Download |
| 362 | Ni1B3C1 | -5.43 | -0.09 | -1.21 | 5.43 | — | -0.57 | -3.07 | -1.64 | Download |
| 363 | Ni1B2C2-opp | -5.19 | -0.18 | -1.37 | 5.84 | -0.77 | -0.42 | 0.25 | -1.40 | Download |
| 364 | Ni1B2C2-hex | -6.42 | -0.41 | -1.68 | 5.84 | -0.42 | -0.80 | — | -1.43 | Download |
| 365 | Ni1B2C2-pen | -5.01 | -0.18 | -1.50 | 5.84 | — | -0.56 | -2.81 | -1.65 | Download |
| 366 | Ni1B1C3 | -5.84 | -0.42 | -1.49 | 6.25 | -0.55 | -0.43 | -2.82 | -1.50 | Download |
| 367 | Co1O1C1S2-opp | -4.60 | -0.49 | -1.01 | 6.47 | — | — | — | — | Download |
| 368 | Co1O1C1S2-hex | -4.97 | -0.50 | -0.73 | 6.47 | — | — | — | — | Download |
| 369 | Co1O1C1S2-pen | -4.89 | -0.49 | -0.84 | 6.47 | — | — | — | — | Download |
| 370 | Co1S1O1C2-opp | -5.85 | -0.66 | -0.96 | 6.45 | -0.86 | -0.71 | -0.37 | -2.05 | Download |
| 371 | Co1S1O1C2-hex | -6.01 | -0.57 | -0.83 | 6.45 | -0.77 | -0.77 | -1.01 | -1.88 | Download |
| 372 | Co1S1O1C2-pen | -6.22 | -0.65 | -0.89 | 6.45 | -0.89 | -0.89 | -0.57 | -2.18 | Download |
| 373 | Co1S1C1O2-opp | -4.27 | -0.66 | -0.86 | 7.07 | — | — | — | — | Download |
| 374 | Co1S1C1O2-hex | -4.30 | -0.56 | -0.83 | 7.07 | — | — | — | — | Download |
| 375 | Co1S1C1O2-pen | -4.84 | -0.63 | -0.85 | 7.07 | — | — | — | — | Download |
| 376 | Co1O1C1P2-opp | -4.33 | -0.41 | -0.97 | 5.92 | — | — | — | — | Download |
| 377 | Co1O1C1P2-hex | -5.12 | -0.40 | -1.16 | 5.92 | — | — | — | — | Download |
| 378 | Co1O1C1P2-pen | -4.66 | -0.35 | -1.13 | 5.92 | — | — | — | — | Download |
| 379 | Co1P1O1C2-opp | -5.13 | -0.57 | -1.11 | 6.17 | — | — | — | — | Download |
| 380 | Co1P1O1C2-hex | -6.04 | -0.51 | -0.88 | 6.17 | -1.37 | -1.17 | -1.66 | -2.34 | Download |
| 381 | Co1P1O1C2-pen | -4.90 | -0.48 | -0.97 | 6.17 | — | — | — | — | Download |
| 382 | Co1P1C1O2-opp | -4.42 | -0.57 | -0.73 | 6.80 | — | — | — | — | Download |
| 383 | Co1P1C1O2-hex | -3.24 | -0.52 | -0.91 | 6.80 | — | — | — | — | Download |
| 384 | Co1P1C1O2-pen | -4.89 | -0.53 | -0.73 | 6.80 | — | — | — | — | Download |
| 385 | Co1O1C1B2-opp | -4.62 | -0.22 | -0.96 | 5.71 | — | — | — | — | Download |
| 386 | Co1O1C1B2-hex | -5.22 | -0.44 | -1.17 | 5.71 | — | — | — | — | Download |
| 387 | Co1O1C1B2-pen | -4.55 | -0.19 | -0.89 | 5.71 | — | — | — | — | Download |
| 388 | Co1B1O1C2-opp | -5.23 | -0.53 | -1.00 | 6.07 | — | — | — | — | Download |
| 389 | Co1B1O1C2-hex | -6.09 | -0.45 | -0.98 | 6.07 | -1.54 | -1.16 | -3.65 | -2.46 | Download |
| 390 | Co1B1O1C2-pen | -5.05 | -0.53 | -1.12 | 6.07 | — | — | — | — | Download |
| 391 | Co1B1C1O2-opp | -4.80 | -0.54 | -1.19 | 6.69 | — | — | — | — | Download |
| 392 | Co1B1C1O2-hex | -3.41 | -0.37 | -0.67 | 6.69 | — | — | — | — | Download |
| 393 | Co1B1C1O2-pen | -5.17 | -0.52 | -1.03 | 6.69 | — | — | — | — | Download |
| 394 | Co1N1C1S2-opp | -5.59 | -0.51 | -0.73 | 6.19 | -0.25 | -0.13 | 0.40 | -1.01 | Download |
| 395 | Co1N1C1S2-hex | -6.47 | -0.53 | -0.73 | 6.19 | — | -0.75 | -0.44 | -1.83 | Download |
| 396 | Co1N1C1S2-pen | -5.75 | -0.51 | -0.83 | 6.19 | -1.13 | -0.77 | -0.47 | -1.94 | Download |
| 397 | Co1S1N1C2-opp | -7.04 | -0.65 | -0.73 | 6.17 | -0.86 | -0.73 | -0.35 | -1.90 | Download |
| 398 | Co1S1N1C2-hex | -6.96 | -0.60 | -0.53 | 6.17 | -0.65 | -0.47 | -0.41 | -1.86 | Download |
| 399 | Co1S1N1C2-pen | -7.04 | -0.65 | -0.62 | 6.17 | -0.63 | -0.62 | -0.45 | -1.93 | Download |
| 400 | Co1S1C1N2-opp | -6.85 | -0.72 | -0.82 | 6.51 | -0.41 | -0.50 | -0.23 | -1.47 | Download |