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Publication date: Apr 26, 2024
An extensive dataset consisting of adsorption energies of pernicious impurities present in biomass upgrading processes on common catalysts and support materials has been generated. This work aims to inform catalyst and process development for the conversion of biomass-derived feedstocks to fuels and chemicals. A high-throughput workflow was developed to execute density functional theory calculations for a diverse set of atomic (Al, B, Ca, Cl, Fe, K, Mg, Mn, N, Na, P, S, Si, Zn) and molecular (COS, H₂S, HCl, HCN, K₂O, KCl, NH₃) species on 35 unique surfaces for transition-metal (Ag, Au, Co, Cu, Fe, Ir, Ni, Pd, Pt, Re, Rh, Ru) and metal-oxide (Al₂O₃, MgO, anatase-TiO₂, rutile-TiO₂, ZnO, ZrO₂) catalysts and supports. Approximately 3,000 unique adsorption geometries were obtained. The data record includes structure and calculation output files for each unique adsorbate geometry on each surface.
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File name | Size | Description |
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Ag_100.tgz
MD5md5:49fffe9b6ddf38ea95b42b432511174c
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74.6 MiB | CONTCARs and OUTCARS |
Ag_111.tgz
MD5md5:a03cb90c00e3f190a8edb0059617cd25
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276.4 MiB | CONTCARs and OUTCARs |
Ag_211.tgz
MD5md5:73bda9a539764d36e222789bda826c29
|
467.4 MiB | CONTCARs and OUTCARs |
Al2O3_0001.tgz
MD5md5:3fccdd1c59ef085ebee62e578394be5c
|
381.5 MiB | CONTCARs and OUTCARs |
aTiO2_101.tgz
MD5md5:515ae2763eee5d24f28c97f58b898716
|
832.6 MiB | CONTCARs and OUTCARs |
Au_100.tgz
MD5md5:b792688981ef601420a69b231a1408f1
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75.6 MiB | CONTCARs and OUTCARs |
Au_111.tgz
MD5md5:9b4b1048e74d2e9eecdc086d85ad657b
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197.1 MiB | CONTCARs and OUTCARs |
Au_211.tgz
MD5md5:ef63a0a958eabb01745878774611662a
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434.2 MiB | CONTCARs and OUTCARs |
Co_0001.tgz
MD5md5:335576d6283db15e85d1de2679f6636e
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164.1 MiB | CONTCARs and OUTCARs |
Cu_100.tgz
MD5md5:b6c41ccbec5f392034261517ba6c90a2
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54.8 MiB | CONTCARs and OUTCARs |
Cu_111.tgz
MD5md5:061b51cfd339bffd6c87574d18c882d6
|
160.8 MiB | CONTCARs and OUTCARs |
Cu_211.tgz
MD5md5:722f91c5aaf82bb8f81b748f0d91d037
|
282.8 MiB | CONTCARs and OUTCARs |
Fe_110.tgz
MD5md5:073a2fa63e2f5e70fcbd8a0c037c6954
|
96.3 MiB | CONTCARs and OUTCARs |
Ir_100.tgz
MD5md5:101d3a3c9d42daf13e9c2105679a15bf
|
51.5 MiB | CONTCARs and OUTCARs |
Ir_111.tgz
MD5md5:220815375d2ff488f73f2d868e44b0eb
|
156.6 MiB | CONTCARs and OUTCARs |
Ir_211.tgz
MD5md5:b2718777dbbf65c8986a410f24418874
|
175.6 MiB | CONTCARs and OUTCARs |
MgO_100.tgz
MD5md5:8ab8a985d41b4ba93fe2f907620c87ba
|
52.9 MiB | CONTCARs and OUTCARs |
Ni_100.tgz
MD5md5:bac3ac1abdbacb509289566667b64e27
|
84.6 MiB | CONTCARs and OUTCARs |
Ni_111.tgz
MD5md5:b865f02398846875ce759a96709ca410
|
193.6 MiB | CONTCARs and OUTCARs |
Ni_211.tgz
MD5md5:b0f79edc1348b57eb29b73e05eeed473
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233.6 MiB | CONTCARs and OUTCARs |
Pd_100.tgz
MD5md5:4ca36108c165696b59c45f7df8036cf7
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69.2 MiB | CONTCARs and OUTCARs |
Pd_111.tgz
MD5md5:8c5505ebcf3e05a290b5b1be9960beb1
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226.6 MiB | CONTCARs and OUTCARs |
Pt_211.tgz
MD5md5:a925c7040ceed070022e0965a7f4f483
|
236.9 MiB | CONTCARs and OUTCARs |
Pt_100.tgz
MD5md5:de9da3cd3220b926621b855b566204d2
|
54.2 MiB | CONTCARs and OUTCARs |
Pt_111.tgz
MD5md5:e8e29112db258216c06e2e2140df5260
|
183.3 MiB | CONTCARs and OUTCARs |
Pd_211.tgz
MD5md5:b12a4d51ef1d2c2635bea6a0db3371d0
|
271.0 MiB | CONTCARs and OUTCARs |
Re_0001.tgz
MD5md5:1f9279388abfa4c797aaf0cc2054f36a
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193.8 MiB | CONTCARs and OUTCARs |
Rh_100.tgz
MD5md5:16359087430617b903b99ee1523cf236
|
51.5 MiB | CONTCARs and OUTCARs |
Rh_111.tgz
MD5md5:aebbaf1d7eb1a3d9eddbd3d9e6bce27a
|
168.9 MiB | CONTCARs and OUTCARs |
Rh_211.tgz
MD5md5:ddeb0d02206175f5b678f44eb8db69d9
|
197.2 MiB | CONTCARs and OUTCARs |
rTiO2_110.tgz
MD5md5:b25cc3c05a5ea33c09585f6bbee25852
|
834.7 MiB | CONTCARs and OUTCARs |
Ru_0001.tgz
MD5md5:5fe11cee3054d34438944066355e5049
|
136.5 MiB | CONTCARs and OUTCARs |
ZnO_1010.tgz
MD5md5:a4696b00525b0c91139c57a7bbe064f8
|
229.8 MiB | CONTCARs and OUTCARs |
ZnO_1120.tgz
MD5md5:9dc77595a608a9648030158ae53fb7f0
|
418.4 MiB | CONTCARs and OUTCARs |
ZrO2_111.tgz
MD5md5:3fc501522ce0c85c050d9b9b52c0471f
|
2.8 GiB | CONTCARs and OUTCARs |
README.txt
MD5md5:1533bd3e64a097d4f823606f7d141635
|
1.4 KiB | Guide to directory organization. |
2024.129 (version v2) | Aug 27, 2024 | DOI10.24435/materialscloud:kr-m2 |
2024.64 (version v1) [This version] | Apr 26, 2024 | DOI10.24435/materialscloud:4w-70 |