Publication date: Nov 13, 2020
To examine whether suitable conditions occur for the water splitting reaction at their interfaces with liquid water, we determine the pH-dependent surface coverage for a series of semiconductors, including GaAs, GaP, GaN, CdS, ZnO, SnO2, rutile and anatase TiO2. For this we calculate acidity constants at surface sites through ab initio molecular dynamics simulations and a grand-canonical formulation of adsorbates. The resulting pH values at the point of zero charge show excellent agreement with experiment and thereby support the validity of our approach. By combining information concerning the surface coverage with the alignment of the band edges with respect to the relevant redox levels, we scrutinize the potential of the considered semiconductors as photocatalysts and identify the corresponding optimal pH ranges for hydrogen and oxygen evolution. More specifically, our results indicate that GaN stands out among these semiconductors as the most promising candidate for the overall water splitting, with the potential of further improvement through alloying. With the surface coverage, our computational analysis brings a new descriptor that is at present beyond experimental reach.
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r-TiO2_H2O_mol_Ti_OH_1.xyz.zip
MD5md5:bca98f565f920055918d14dbb85cf56d
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119.8 MiB | The MD trajectory for the rutile TiO2-H2O interface showing the molecular adsorption mode of water with one proton removed from H2O adsorbed at the surface Ti site 1. |
r-TiO2_H2O_mol_Ti_OH_2.xyz.zip
MD5md5:db1e559fade840881965f7130dc47ec9
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119.6 MiB | The MD trajectory for the rutile TiO2-H2O interface showing the molecular adsorption mode of water with one proton removed from H2O adsorbed at the surface Ti site 2. |
r-TiO2_H2O_mol_O_H_1.xyz.zip
MD5md5:5da0b0084dc5c8df07d776f5a50e5e65
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119.9 MiB | The MD trajectory for the rutile TiO2-H2O interface showing the molecular adsorption mode of water with one extra proton attached to the surface O site 1. |
r-TiO2_H2O_mol_O_H_2.xyz.zip
MD5md5:d3990bd30bd0fd7cfe999a339727677e
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119.9 MiB | The MD trajectory for the rutile TiO2-H2O interface showing the molecular adsorption mode of water with one extra proton attached to the surface O site 2. |
GaP_H2O_mol_Ga_OH_1.xyz.zip
MD5md5:6d39779a543f6263f1059567443241a6
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84.3 MiB | The MD trajectory for the GaP-H2O interface showing the molecular adsorption mode of water with one proton removed from H2O adsorbed at the surface Ga site 1. |
GaP_H2O_mol_Ga_OH_2.xyz.zip
MD5md5:aee19d7a2dcf49e4c7f81b0c63a99364
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73.4 MiB | The MD trajectory for the GaP-H2O interface showing the molecular adsorption mode of water with one proton removed from H2O adsorbed at the surface Ga site 2. |
GaP_H2O_mol_P_H_1.xyz.zip
MD5md5:8a5334a9631693f5be160f7b7dd52dc8
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84.8 MiB | The MD trajectory for the GaP-H2O interface showing the molecular adsorption mode of water with one extra proton attached to the surface P site 1. |
GaP_H2O_mol_P_H_2.xyz.zip
MD5md5:5c62e4ffeebbb5c7af97b4b183e5f578
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84.8 MiB | The MD trajectory for the GaP-H2O interface showing the molecular adsorption mode of water with one extra proton attached to the surface P site 2. |
GaP_H2O_dis_Ga_H2O_1.xyz.zip
MD5md5:d597f9cea07d7a6f221dd3c6eef16ff7
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68.0 MiB | The MD trajectory for the GaP-H2O interface showing the dissociative adsorption mode of water with one extra proton bound to OH- adsorbed at the surface Ga site 1. |
GaP_H2O_dis_Ga_H2O_2.xyz.zip
MD5md5:a89e1f32728e77c21b5976eea6f26c81
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67.9 MiB | The MD trajectory for the GaP-H2O interface showing the dissociative adsorption mode of water with one extra proton bound to OH- adsorbed at the surface Ga site 2. |
GaP_H2O_dis_P_1.xyz.zip
MD5md5:9ade570a9f5ca4947d31b4c2769c4cc0
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84.8 MiB | The MD trajectory for the GaP-H2O interface showing the dissociative adsorption mode of water with one proton removed from the surface P site 1. |
GaP_H2O_dis_P_2.xyz.zip
MD5md5:666ab16183a74837c32ffd7e8a415cf7
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70.4 MiB | The MD trajectory for the GaP-H2O interface showing the dissociative adsorption mode of water with one proton removed from the surface P site 2. |
GaN_H2O_dis_Ga_H2O_1.xyz.zip
MD5md5:5a015aefcf01ad89bd5424be95fd4ee6
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94.0 MiB | The MD trajectory for the GaN-H2O interface showing the dissociative adsorption mode of water with one extra proton bound to OH- adsorbed at the surface Ga site 1. |
GaN_H2O_dis_Ga_H2O_2.xyz.zip
MD5md5:e7ba8005f3dca5b07fa670985140079a
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93.2 MiB | The MD trajectory for the GaN-H2O interface showing the dissociative adsorption mode of water with one extra proton bound to OH- adsorbed at the surface Ga site 2. |
GaN_H2O_dis_N_1.xyz.zip
MD5md5:50efee0cc2da797efd93accee1febd9c
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92.8 MiB | The MD trajectory for the GaN-H2O interface showing the dissociative adsorption mode of water with one proton removed from the surface N site 1. |
GaN_H2O_dis_N_2.xyz.zip
MD5md5:96589734a029a06000b54b1239804c19
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77.5 MiB | The MD trajectory for the GaN-H2O interface showing the dissociative adsorption mode of water with one proton removed from the surface N site 2. |
GaAs_H2O_mol_Ga_OH_1.xyz.zip
MD5md5:d9d46da76159f2ad461cfe577184d937
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105.2 MiB | The MD trajectory for the GaAs-H2O interface showing the molecular adsorption mode of water with one proton removed from H2O adsorbed at the surface Ga site 1. |
GaAs_H2O_mol_Ga_OH_2.xyz.zip
MD5md5:c41b53d39ff7303c782934b8d4d98e0d
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105.2 MiB | The MD trajectory for the GaAs-H2O interface showing the molecular adsorption mode of water with one proton removed from H2O adsorbed at the surface Ga site 2. |
GaAs_H2O_mol_As_H_1.xyz.zip
MD5md5:64a5b8155bda7fcb99a50a575693a8a5
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85.5 MiB | The MD trajectory for the GaAs-H2O interface showing the molecular adsorption mode of water with one extra proton attached to the surface As site 1. |
GaAs_H2O_mol_As_H_2.xyz.zip
MD5md5:4ab5ef7bcba3f6ff8f69e49d89cd6fa7
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70.6 MiB | The MD trajectory for the GaAs-H2O interface showing the molecular adsorption mode of water with one extra proton attached to the surface As site 2. |
GaAs_H2O_dis_Ga_H2O_1.xyz.zip
MD5md5:14c5abf1ddc689a569a173d0972e2bb1
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85.8 MiB | The MD trajectory for the GaAs-H2O interface showing the dissociative adsorption mode of water with one extra proton bound to OH- adsorbed at the surface Ga site 1. |
GaAs_H2O_dis_Ga_H2O_2.xyz.zip
MD5md5:120f969a20eab21ecf2e23fe150783f6
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85.8 MiB | The MD trajectory for the GaAs-H2O interface showing the dissociative adsorption mode of water with one extra proton bound to OH- adsorbed at the surface Ga site 2. |
GaAs_H2O_dis_As_1.xyz.zip
MD5md5:4272d7ca8acf7ea40f18c105f939361e
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85.2 MiB | The MD trajectory for the GaAs-H2O interface showing the dissociative adsorption mode of water with one proton removed from the surface As site 1. |
GaAs_H2O_dis_As_2.xyz.zip
MD5md5:11bddaa6acc28a8788d6b838a8bfd4a2
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94.8 MiB | The MD trajectory for the GaAs-H2O interface showing the dissociative adsorption mode of water with one proton removed from the surface As site 2. |
CdS_H2O_mol_Cd_OH_1.xyz.zip
MD5md5:e1f359cbb320c4324ee0d5b42bdc071d
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93.3 MiB | The MD trajectory for the CdS-H2O interface showing the molecular adsorption mode of water with one proton removed from H2O adsorbed at the surface Cd site 1. |
CdS_H2O_mol_Cd_OH_2.xyz.zip
MD5md5:9966eb3b0c59f70950ddb8a9da65fc8e
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93.1 MiB | The MD trajectory for the CdS-H2O interface showing the molecular adsorption mode of water with one proton removed from H2O adsorbed at the surface Cd site 2. |
CdS_H2O_mol_S_H_1.xyz.zip
MD5md5:df4b02d50e7ab805af9ac7d6718812ed
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93.8 MiB | The MD trajectory for the CdS-H2O interface showing the molecular adsorption mode of water with one extra proton attached to the surface S site 1. |
CdS_H2O_mol_S_H_2.xyz.zip
MD5md5:fbad5ec1edeebb6bf6412f3a9a6c1001
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93.7 MiB | The MD trajectory for the CdS-H2O interface showing the molecular adsorption mode of water with one extra proton attached to the surface S site 2. |
a-TiO2_H2O_mol_Ti_OH_1.xyz.zip
MD5md5:66ac2ec19ce98c5cf4c657461b4d6133
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103.4 MiB | The MD trajectory for the anatase TiO2-H2O interface showing the molecular adsorption mode of water with one proton removed from H2O adsorbed at the surface Ti site 1. |
a-TiO2_H2O_mol_Ti_OH_2.xyz.zip
MD5md5:9f04daccef1a5c1622e6af22edd9736b
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103.7 MiB | The MD trajectory for the anatase TiO2-H2O interface showing the molecular adsorption mode of water with one proton removed from H2O adsorbed at the surface Ti site 2. |
a-TiO2_H2O_mol_O_H_1.xyz.zip
MD5md5:5bfd89107466b23409842d2f0d39f676
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103.3 MiB | The MD trajectory for the anatase TiO2-H2O interface showing the molecular adsorption mode of water with one extra proton attached to the surface O site 1. |
a-TiO2_H2O_mol_O_H_2.xyz.zip
MD5md5:bd60ec66b6989471e86ee8c84f0a8549
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103.3 MiB | The MD trajectory for the anatase TiO2-H2O interface showing the molecular adsorption mode of water with one extra proton attached to the surface O site 2. |
a-TiO2_H2O_dis_Ti_H2O_1.xyz.zip
MD5md5:3dbb1c55218b31eb06b7668921c3b47a
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92.0 MiB | The MD trajectory for the anatase TiO2-H2O interface showing the dissociative adsorption mode of water with one extra proton bound to OH- adsorbed at the surface Ti site 1. |
a-TiO2_H2O_dis_Ti_H2O_2.xyz.zip
MD5md5:1d422d3fe8a4708e8d2df4296d13f1fd
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93.0 MiB | The MD trajectory for the anatase TiO2-H2O interface showing the dissociative adsorption mode of water with one extra proton bound to OH- adsorbed at the surface Ti site 2. |
a-TiO2_H2O_dis_O_1.xyz.zip
MD5md5:280c5dc3f19205f84c2cdaf560ea46fb
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86.2 MiB | The MD trajectory for the anatase TiO2-H2O interface showing the dissociative adsorption mode of water with one proton removed from the surface O site 1. |
a-TiO2_H2O_dis_O_2.xyz.zip
MD5md5:a71328cdadbd1e2da6ba04e2ed9771a7
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85.8 MiB | The MD trajectory for the anatase TiO2-H2O interface showing the dissociative adsorption mode of water with one proton removed from the surface O site 2. |
README.txt
MD5md5:e6fd2c0df975f6015df984d4e927017f
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917 Bytes | README file containing a description of all files in this record |
2020.145 (version v1) [This version] | Nov 13, 2020 | DOI10.24435/materialscloud:21-m1 |