397ac79432de7907251b7b0786fed027 ui5030.pdf 82b649b873ef2ea8c27c64a68c3868a41d9c271d ui5030.pdf 43fd08bca4db312dcdb84bf2c940c53057f1f6941d3deaba779e2446af92d48c ui5030.pdf Title: Mapping adsorption on ionic surfaces via a pairwise potential-based high-throughput approach Creator: pdftk 3.0.0 - www.pdftk.com Producer: International Union of Crystallography CreationDate: Wed Jul 16 14:00:00 2025 CEST ModDate: Thu Jul 31 18:16:21 2025 CEST Custom Metadata: no Metadata Stream: yes Tagged: no UserProperties: no Suspects: no Form: none JavaScript: no Pages: 7 Encrypted: no Page size: 609.676 x 793.701 pts Page rot: 0 File size: 5739244 bytes Optimized: yes PDF version: 1.6 name type encoding emb sub uni object ID ------------------------------------ ----------------- ---------------- --- --- --- --------- Optima_Bold Type 1 Builtin yes no yes 335 0 Optima_Roman Type 1 Builtin yes no yes 336 0 Optima_Italic Type 1 Builtin yes no yes 337 0 Times-93Roman Type 1 Builtin yes no yes 338 0 Times-93RomanSmallCaps Type 1 Builtin yes no yes 339 0 Times-93Italic Type 1 Builtin yes no yes 340 0 TeX_Times_Math_Symbol Type 1 Builtin yes no yes 255 0 TeX_Times_Math_Extension Type 1 Builtin yes no yes 7 0 Times-93Bold Type 1 Builtin yes no yes 262 0 TeX_Times_Math_Italic Type 1 Builtin yes no yes 263 0 CourierPSStd Type 1 Builtin yes no yes 8 0 TeX_Times_Roman Type 1 Builtin yes no yes 26 0 Jhove (Rel. 1.28.0, 2023-05-18) Date: 2025-08-30 03:08:23 CEST RepresentationInformation: ui5030.pdf ReportingModule: PDF-hul, Rel. 1.12.4 (2023-03-16) LastModified: 2025-08-29 10:57:23 CEST Size: 5739244 Format: PDF Version: 1.6 Status: Well-Formed and valid SignatureMatches: PDF-hul MIMEtype: application/pdf Profile: Linearized PDF PDFMetadata: Objects: 379 FreeObjects: 1 IncrementalUpdates: 1 DocumentCatalog: PageLayout: SinglePage PageMode: UseNone Outlines: Item: Title: Abstract Destination: 1 Item: Title: 1. Introduction Destination: 1 Item: Title: 2. Methods Destination: 1 Children: Item: Title: 2.1. Generation of adsorbate-surface complexes Destination: 1 Item: Title: 2.2. Tuning of potential-based adsorption energies Destination: 1 Item: Title: 3. Results Destination: 1 Item: Title: 4. Conclusions Destination: 1 Item: Title: Data availability Destination: 1 Item: Title: Funding information Destination: 1 Item: Title: References Destination: 1 Info: Title: Mapping adsorption on ionic surfaces via a pairwise potential-based high-throughput approach Creator: pdftk 3.0.0 - www.pdftk.com Producer: International Union of Crystallography CreationDate: Wed Jul 16 14:00:00 CEST 2025 ModDate: Thu Jul 31 18:16:21 CEST 2025 ID: 0x5313a8178dd72bcf2645174b9fa85ba9, 0xfdaefdcd2049a6be0e1e2987b8fdae3c Filters: FilterPipeline: FlateDecode FilterPipeline: DCTDecode Images: Image: NisoImageMetadata: FormatName: image/png ImageWidth: 1057 ImageHeight: 347 ColorSpace: CMYK BitsPerSample: 8 BitsPerSampleUnit: integer Filter: FlateDecode Image: NisoImageMetadata: FormatName: image/png ImageWidth: 945 ImageHeight: 490 BitsPerSample: 8 BitsPerSampleUnit: integer Filter: FlateDecode Image: NisoImageMetadata: FormatName: image/png ImageWidth: 2141 ImageHeight: 293 BitsPerSample: 8 BitsPerSampleUnit: integer Filter: FlateDecode Image: NisoImageMetadata: FormatName: image/jpg CompressionScheme: JPEG ImageWidth: 211 ImageHeight: 208 ColorSpace: RGB BitsPerSample: 8 BitsPerSampleUnit: integer Image: NisoImageMetadata: FormatName: image/png ImageWidth: 1385 ImageHeight: 620 BitsPerSample: 8 BitsPerSampleUnit: integer Filter: FlateDecode Image: NisoImageMetadata: FormatName: image/png ImageWidth: 2835 ImageHeight: 892 BitsPerSample: 8 BitsPerSampleUnit: integer Filter: FlateDecode Image: NisoImageMetadata: FormatName: image/png ImageWidth: 2677 ImageHeight: 622 BitsPerSample: 8 BitsPerSampleUnit: integer Filter: FlateDecode Fonts: Type1: Font: BaseFont: Optima_Roman FirstChar: 33 LastChar: 251 FontDescriptor: FontName: Optima_Roman Flags: Symbolic FontBBox: -50, -180, 1000, 720 FontFile: true ToUnicode: true Font: BaseFont: Optima_Italic FirstChar: 33 LastChar: 251 FontDescriptor: FontName: Optima_Italic Flags: Symbolic FontBBox: -50, -180, 1000, 720 FontFile: true ToUnicode: true Font: BaseFont: Times-93Roman FirstChar: 32 LastChar: 251 FontDescriptor: FontName: Times-93Roman Flags: Symbolic FontBBox: -50, -180, 1000, 720 FontFile: true ToUnicode: true Font: BaseFont: Times-93RomanSmallCaps FirstChar: 32 LastChar: 251 FontDescriptor: FontName: Times-93RomanSmallCaps Flags: Symbolic, SmallCap FontBBox: -50, -180, 1000, 720 FontFile: true ToUnicode: true Font: BaseFont: Times-93Italic FirstChar: 32 LastChar: 251 FontDescriptor: FontName: Times-93Italic Flags: Symbolic FontBBox: -50, -180, 1000, 720 FontFile: true ToUnicode: true Font: BaseFont: Times-93Bold FirstChar: 32 LastChar: 251 FontDescriptor: FontName: Times-93Bold Flags: Symbolic, ForceBold FontBBox: -50, -180, 1000, 720 FontFile: true ToUnicode: true Font: BaseFont: TeX_Times_Math_Italic FirstChar: 1 LastChar: 127 FontDescriptor: FontName: TeX_Times_Math_Italic Flags: Symbolic FontBBox: -50, -180, 1000, 720 FontFile: true ToUnicode: true Font: BaseFont: TeX_Times_Math_Extension FirstChar: 1 LastChar: 150 FontDescriptor: FontName: TeX_Times_Math_Extension Flags: Symbolic FontBBox: -50, -180, 1000, 720 FontFile: true ToUnicode: true Font: BaseFont: CourierPSStd FirstChar: 32 LastChar: 251 FontDescriptor: FontName: CourierPSStd Flags: Symbolic FontBBox: -50, -180, 1000, 720 FontFile: true ToUnicode: true Font: BaseFont: TeX_Times_Roman FirstChar: 1 LastChar: 127 FontDescriptor: FontName: TeX_Times_Roman Flags: Symbolic FontBBox: -50, -180, 1000, 720 FontFile: true ToUnicode: true Font: BaseFont: Optima_Bold FirstChar: 33 LastChar: 251 FontDescriptor: FontName: Optima_Bold Flags: Symbolic, ForceBold FontBBox: -50, -180, 1000, 720 FontFile: true ToUnicode: true Font: BaseFont: TeX_Times_Math_Symbol FirstChar: 1 LastChar: 138 FontDescriptor: FontName: TeX_Times_Math_Symbol Flags: Symbolic FontBBox: -50, -180, 1000, 720 FontFile: true ToUnicode: true XMP: True This work is licensed under a <a rel="license" href="http://creativecommons.org/licenses/by/4.0/">Creative Commons Attribution 4.0 UK: England & Wales License</a>. This work is licensed under a <a rel="license" href="http://creativecommons.org/licenses/by/4.0/">Creative Commons Attribution 4.0 UK: England & Wales License</a>. 2025-07-16 true 10.1107/S1600576725005230 10.1107/S1600576725005230 noindex 2025-07-16 true iucr.org iucr.org 10.1107/S1600576725005230 VoR doi:10.1107/S1600576725005230 J. Appl. Cryst (2025). 58, 1462-1468 [doi:10.1107/S1600576725005230] short communications application/pdf Mapping adsorption on ionic surfaces via a pairwise potential-based high-throughput approach en Understanding molecular adsorption on ionic surfaces is crucial for a variety of chemical applications, from heterogeneous catalysis to prebiotic chemistry. Traditional approaches for identifying adsorption sites often rely on computationally expensive methods such as density functional theory (DFT), which limits their applicability to chemically complex surfaces. In this work, we propose an automated high-throughput approach to obtain a complete picture of the adsorbate–surface interaction by means of pairwise Coulomb and Lennard–Jones potentials. Using a grid-based surface scan to calculate per-site potential energies of adsorption, this method efficiently predicts global adsorption minima and all potential binding modes of a surface–adsorbate system, with the only user input being the surface CIF. Our approach is validated by studying formaldehyde (H2CO) adsorption on forsterite (Mg2SiO4), a common silicate, and l-cysteine adsorption on cadmium sulfide (CdS). The predicted adsorption configurations and energies are compared with DFT values in the literature, showing good agreement and confirming the accuracy of our method. Our workflow provides a rapid means of exploring large configurational spaces and identifying stable adsorption structures, making it particularly useful for complex surfaces with multiple interaction sites. The simplicity of the model, combined with its accuracy, suggest it could be employed to discover new catalytic pathways on chemically complex ionic surfaces. 2025-07-16 International Union of Crystallography AUTOMATION INTERACTIONS POTENTIAL ENERGIES HIGH-THROUGHPUT TECHNIQUES SURFACES Mates-Torres, E. Ugliengo, P. Rimola, A. Pages: Page: Sequence: 1 Annotations: Annotation: Subtype: Link Rect: 83, 20, 237, 28 Flags: Print Annotation: Subtype: Link Rect: 44, 696, 171, 706 Flags: Print Annotation: Subtype: Link Rect: 79, 538, 117, 545 Flags: Print Annotation: Subtype: Link Rect: 117, 538, 156, 545 Flags: Print Annotation: Subtype: Link Rect: 156, 538, 182, 545 Flags: Print Annotation: Subtype: Link Rect: 44, 528, 73, 535 Flags: Print Annotation: Subtype: Link Rect: 73, 528, 160, 535 Flags: Print Annotation: Subtype: Link Rect: 160, 528, 186, 535 Flags: Print Annotation: Subtype: Link Rect: 44, 54, 173, 61 Flags: Print Annotation: Subtype: Link Rect: 44, 44, 156, 51 Flags: Print Annotation: Subtype: Link Rect: 206, 658, 283, 668 Flags: Print Annotation: Subtype: Link Rect: 297, 658, 362, 668 Flags: Print Annotation: Subtype: Link Rect: 389, 658, 450, 668 Flags: Print Annotation: Subtype: Link Rect: 423, 613, 481, 620 Flags: Print Annotation: Subtype: Link Rect: 486, 613, 551, 620 Flags: Print Annotation: Subtype: Link Rect: 540, 768, 566, 742 Page: Sequence: 2 Page: Sequence: 3 Page: Sequence: 4 Annotations: Annotation: Subtype: Link Rect: 383, 581, 481, 591 Flags: Print Page: Sequence: 5 Page: Sequence: 6 Annotations: Annotation: Subtype: Link Rect: 381, 648, 542, 658 Flags: Print Annotation: Subtype: Link Rect: 313, 313, 481, 322 Flags: Print Annotation: Subtype: Link Rect: 313, 303, 564, 312 Flags: Print Annotation: Subtype: Link Rect: 321, 293, 507, 302 Flags: Print Annotation: Subtype: Link Rect: 313, 283, 500, 292 Flags: Print Annotation: Subtype: Link Rect: 313, 273, 564, 282 Flags: Print Annotation: Subtype: Link Rect: 321, 263, 564, 272 Flags: Print Annotation: Subtype: Link Rect: 321, 253, 564, 262 Flags: Print Annotation: Subtype: Link Rect: 321, 243, 564, 252 Flags: Print Annotation: Subtype: Link Rect: 321, 233, 564, 242 Flags: Print Annotation: Subtype: Link Rect: 321, 223, 564, 232 Flags: Print Annotation: Subtype: Link Rect: 321, 213, 564, 222 Flags: Print Annotation: Subtype: Link Rect: 321, 203, 361, 212 Flags: Print Annotation: Subtype: Link Rect: 313, 193, 564, 202 Flags: Print Annotation: Subtype: Link Rect: 321, 183, 559, 192 Flags: Print Annotation: Subtype: Link Rect: 313, 173, 564, 182 Flags: Print Annotation: Subtype: Link Rect: 321, 163, 564, 172 Flags: Print Annotation: Subtype: Link Rect: 321, 153, 564, 162 Flags: Print Annotation: Subtype: Link Rect: 321, 143, 417, 152 Flags: Print Annotation: Subtype: Link Rect: 313, 133, 564, 142 Flags: Print Annotation: Subtype: Link Rect: 321, 123, 361, 132 Flags: Print Annotation: Subtype: Link Rect: 313, 113, 564, 122 Flags: Print Annotation: Subtype: Link Rect: 321, 103, 388, 112 Flags: Print Annotation: Subtype: Link Rect: 313, 93, 564, 102 Flags: Print Annotation: Subtype: Link Rect: 321, 83, 371, 92 Flags: Print Annotation: Subtype: Link Rect: 313, 73, 564, 82 Flags: Print Annotation: Subtype: Link Rect: 321, 63, 536, 72 Flags: Print Annotation: Subtype: Link Rect: 313, 53, 564, 62 Flags: Print Annotation: Subtype: Link Rect: 321, 43, 432, 52 Flags: Print Page: Sequence: 7 Annotations: Annotation: Subtype: Link Rect: 44, 713, 295, 722 Flags: Print Annotation: Subtype: Link Rect: 52, 703, 295, 712 Flags: Print Annotation: Subtype: Link Rect: 52, 693, 295, 702 Flags: Print Annotation: Subtype: Link Rect: 52, 683, 295, 692 Flags: Print Annotation: Subtype: Link Rect: 52, 673, 295, 682 Flags: Print Annotation: Subtype: Link Rect: 52, 663, 295, 672 Flags: Print Annotation: Subtype: Link Rect: 52, 653, 295, 662 Flags: Print Annotation: Subtype: Link Rect: 52, 643, 295, 652 Flags: Print Annotation: Subtype: Link Rect: 52, 633, 119, 642 Flags: Print Annotation: Subtype: Link Rect: 44, 623, 295, 632 Flags: Print Annotation: Subtype: Link Rect: 44, 613, 295, 622 Flags: Print Annotation: Subtype: Link Rect: 52, 603, 295, 612 Flags: Print Annotation: Subtype: Link Rect: 44, 593, 295, 602 Flags: Print Annotation: Subtype: Link Rect: 52, 583, 152, 592 Flags: Print Annotation: Subtype: Link Rect: 44, 573, 295, 582 Flags: Print Annotation: Subtype: Link Rect: 52, 563, 295, 572 Flags: Print Annotation: Subtype: Link Rect: 52, 553, 295, 562 Flags: Print Annotation: Subtype: Link Rect: 44, 543, 290, 552 Flags: Print Annotation: Subtype: Link Rect: 44, 533, 295, 542 Flags: Print Annotation: Subtype: Link Rect: 52, 523, 295, 532 Flags: Print Annotation: Subtype: Link Rect: 52, 513, 295, 522 Flags: Print Annotation: Subtype: Link Rect: 52, 503, 184, 512 Flags: Print Annotation: Subtype: Link Rect: 44, 493, 290, 502 Flags: Print Annotation: Subtype: Link Rect: 44, 483, 295, 492 Flags: Print Annotation: Subtype: Link Rect: 52, 473, 295, 482 Flags: Print Annotation: Subtype: Link Rect: 52, 463, 96, 472 Flags: Print Annotation: Subtype: Link Rect: 44, 453, 295, 462 Flags: Print Annotation: Subtype: Link Rect: 52, 443, 230, 452 Flags: Print Annotation: Subtype: Link Rect: 44, 433, 289, 442 Flags: Print Annotation: Subtype: Link Rect: 44, 423, 289, 432 Flags: Print Annotation: Subtype: Link Rect: 44, 413, 295, 422 Flags: Print Annotation: Subtype: Link Rect: 52, 403, 295, 412 Flags: Print Annotation: Subtype: Link Rect: 52, 393, 172, 402 Flags: Print Annotation: Subtype: Link Rect: 44, 383, 295, 392 Flags: Print Annotation: Subtype: Link Rect: 52, 373, 295, 382 Flags: Print Annotation: Subtype: Link Rect: 52, 363, 108, 372 Flags: Print Annotation: Subtype: Link Rect: 44, 353, 295, 362 Flags: Print Annotation: Subtype: Link Rect: 52, 343, 66, 352 Flags: Print Annotation: Subtype: Link Rect: 313, 713, 564, 722 Flags: Print Annotation: Subtype: Link Rect: 321, 703, 404, 712 Flags: Print Annotation: Subtype: Link Rect: 313, 692, 564, 701 Flags: Print Annotation: Subtype: Link Rect: 321, 682, 361, 691 Flags: Print Annotation: Subtype: Link Rect: 313, 671, 564, 680 Flags: Print Annotation: Subtype: Link Rect: 321, 661, 513, 670 Flags: Print Annotation: Subtype: Link Rect: 313, 649, 564, 658 Flags: Print Annotation: Subtype: Link Rect: 313, 638, 564, 647 Flags: Print Annotation: Subtype: Link Rect: 321, 628, 374, 637 Flags: Print Annotation: Subtype: Link Rect: 313, 617, 564, 626 Flags: Print Annotation: Subtype: Link Rect: 321, 607, 564, 616 Flags: Print Annotation: Subtype: Link Rect: 321, 597, 564, 606 Flags: Print Annotation: Subtype: Link Rect: 321, 587, 365, 596 Flags: Print Annotation: Subtype: Link Rect: 313, 575, 564, 584 Flags: Print Annotation: Subtype: Link Rect: 321, 565, 451, 574 Flags: Print Annotation: Subtype: Link Rect: 313, 554, 564, 563 Flags: Print Annotation: Subtype: Link Rect: 321, 544, 564, 553 Flags: Print Annotation: Subtype: Link Rect: 321, 534, 415, 543 Flags: Print Annotation: Subtype: Link Rect: 313, 523, 564, 532 Flags: Print Annotation: Subtype: Link Rect: 321, 513, 564, 522 Flags: Print Annotation: Subtype: Link Rect: 321, 503, 564, 511 Flags: Print Annotation: Subtype: Link Rect: 313, 491, 564, 500 Flags: Print Annotation: Subtype: Link Rect: 321, 481, 340, 490 Flags: Print Annotation: Subtype: Link Rect: 313, 470, 564, 479 Flags: Print Annotation: Subtype: Link Rect: 321, 460, 542, 469 Flags: Print Annotation: Subtype: Link Rect: 313, 449, 564, 457 Flags: Print Annotation: Subtype: Link Rect: 321, 439, 564, 447 Flags: Print Annotation: Subtype: Link Rect: 321, 428, 451, 437 Flags: Print Annotation: Subtype: Link Rect: 313, 417, 564, 426 Flags: Print Annotation: Subtype: Link Rect: 321, 407, 564, 416 Flags: Print Annotation: Subtype: Link Rect: 321, 397, 442, 406 Flags: Print Annotation: Subtype: Link Rect: 313, 386, 556, 395 Flags: Print Annotation: Subtype: Link Rect: 313, 375, 564, 383 Flags: Print Annotation: Subtype: Link Rect: 321, 364, 428, 373 Flags: Print Annotation: Subtype: Link Rect: 313, 353, 564, 362 Flags: Print Annotation: Subtype: Link Rect: 321, 343, 348, 352 Flags: Print Checksum: b996a58a Type: CRC32 Checksum: 397ac79432de7907251b7b0786fed027 Type: MD5 Checksum: 82b649b873ef2ea8c27c64a68c3868a41d9c271d Type: SHA-1 Checksum: 43fd08bca4db312dcdb84bf2c940c53057f1f6941d3deaba779e2446af92d48c Type: SHA-256