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Publication date: Aug 27, 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
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467.4 MiB | CONTCARs and OUTCARs |
Al2O3_0001.tgz
MD5md5:3fccdd1c59ef085ebee62e578394be5c
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381.5 MiB | CONTCARs and OUTCARs |
aTiO2_101.tgz
MD5md5:515ae2763eee5d24f28c97f58b898716
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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
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160.8 MiB | CONTCARs and OUTCARs |
Cu_211.tgz
MD5md5:722f91c5aaf82bb8f81b748f0d91d037
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282.8 MiB | CONTCARs and OUTCARs |
Fe_110.tgz
MD5md5:073a2fa63e2f5e70fcbd8a0c037c6954
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96.3 MiB | CONTCARs and OUTCARs |
Ir_100.tgz
MD5md5:101d3a3c9d42daf13e9c2105679a15bf
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51.5 MiB | CONTCARs and OUTCARs |
Ir_111.tgz
MD5md5:220815375d2ff488f73f2d868e44b0eb
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156.6 MiB | CONTCARs and OUTCARs |
Ir_211.tgz
MD5md5:b2718777dbbf65c8986a410f24418874
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175.6 MiB | CONTCARs and OUTCARs |
MgO_100.tgz
MD5md5:8ab8a985d41b4ba93fe2f907620c87ba
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52.9 MiB | CONTCARs and OUTCARs |
Ni_100.tgz
MD5md5:bac3ac1abdbacb509289566667b64e27
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84.6 MiB | CONTCARs and OUTCARs |
Ni_111.tgz
MD5md5:b865f02398846875ce759a96709ca410
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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
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236.9 MiB | CONTCARs and OUTCARs |
Pt_100.tgz
MD5md5:de9da3cd3220b926621b855b566204d2
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54.2 MiB | CONTCARs and OUTCARs |
Pt_111.tgz
MD5md5:e8e29112db258216c06e2e2140df5260
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183.3 MiB | CONTCARs and OUTCARs |
Pd_211.tgz
MD5md5:b12a4d51ef1d2c2635bea6a0db3371d0
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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
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51.5 MiB | CONTCARs and OUTCARs |
Rh_111.tgz
MD5md5:aebbaf1d7eb1a3d9eddbd3d9e6bce27a
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168.9 MiB | CONTCARs and OUTCARs |
Rh_211.tgz
MD5md5:ddeb0d02206175f5b678f44eb8db69d9
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197.2 MiB | CONTCARs and OUTCARs |
rTiO2_110.tgz
MD5md5:b25cc3c05a5ea33c09585f6bbee25852
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834.7 MiB | CONTCARs and OUTCARs |
Ru_0001.tgz
MD5md5:5fe11cee3054d34438944066355e5049
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136.5 MiB | CONTCARs and OUTCARs |
ZnO_1010.tgz
MD5md5:a4696b00525b0c91139c57a7bbe064f8
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229.8 MiB | CONTCARs and OUTCARs |
ZnO_1120.tgz
MD5md5:9dc77595a608a9648030158ae53fb7f0
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418.4 MiB | CONTCARs and OUTCARs |
ZrO2_111.tgz
MD5md5:3fc501522ce0c85c050d9b9b52c0471f
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2.8 GiB | CONTCARs and OUTCARs |
README.txt
MD5md5:1533bd3e64a097d4f823606f7d141635
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1.4 KiB | Guide to directory organization. |
CPD impurity adsorption dataset.json
MD5md5:825b87bf860dfadedda966d7f0c73658
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6.9 MiB | JSON file containing the parsed dataset ‘High-throughput dataset of impurity adsorption on common catalysts in biomass upgrading applications’ in the Catalyst Property Database (https://cpd.chemcatbio.org/search_database) data structure |
2024.129 (version v2) [This version] | Aug 27, 2024 | DOI10.24435/materialscloud:kr-m2 |
2024.64 (version v1) | Apr 26, 2024 | DOI10.24435/materialscloud:4w-70 |