Systematic screening of transition-metal-doped hydroxyapatite for efficient photocatalytic CO2 reduction
We present the first comprehensive investigation of transition metal-substituted Hydroxyapatite (TM-HAP) materials for photocatalytic CO2 reduction (CO2RR). Density functional theory (DFT) was used to study in a systematic manner the stability of 3d, 4d, 5d transition metal dopants on the HAP (000̅1...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
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Elsevier
2024-02-01
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| Series: | Journal of CO2 Utilization |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2212982024000271 |
| _version_ | 1797303418056867840 |
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| author | Yuting Li Daniel Bahamon Josep Albero Núria López Lourdes F. Vega |
| author_facet | Yuting Li Daniel Bahamon Josep Albero Núria López Lourdes F. Vega |
| author_sort | Yuting Li |
| collection | DOAJ |
| description | We present the first comprehensive investigation of transition metal-substituted Hydroxyapatite (TM-HAP) materials for photocatalytic CO2 reduction (CO2RR). Density functional theory (DFT) was used to study in a systematic manner the stability of 3d, 4d, 5d transition metal dopants on the HAP (000̅1) surface, analyzing their stability, activity, and selectivity for photocatalytic CO2RR. DFT results allowed to narrow down the selection to three transition metal elements (Co, Ni, Mo) based on their structural stability, band structure and performance. A selective analysis of product formation for carbon monoxide and formate was made, showing that TM dopants facilitate the initial protonation step in the CO2 reduction by adsorbing H2 molecule on TM atoms and then dissociating it into two hydrogen atoms. The performance of Ni- and Co-HAP towards the reaction activity is consistent with experimental results. Mo-HAP stands as a new and attractive photocatalyst for further investigation, given its excellent predicted performance. |
| first_indexed | 2024-03-07T23:52:27Z |
| format | Article |
| id | doaj.art-d6a8f1a3c6af4aacade4e561ea1db47b |
| institution | Directory Open Access Journal |
| issn | 2212-9839 |
| language | English |
| last_indexed | 2024-03-07T23:52:27Z |
| publishDate | 2024-02-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Journal of CO2 Utilization |
| spelling | doaj.art-d6a8f1a3c6af4aacade4e561ea1db47b2024-02-19T04:13:35ZengElsevierJournal of CO2 Utilization2212-98392024-02-0180102692Systematic screening of transition-metal-doped hydroxyapatite for efficient photocatalytic CO2 reductionYuting Li0Daniel Bahamon1Josep Albero2Núria López3Lourdes F. Vega4Research and Innovation Center on CO2 and Hydrogen (RICH Center) and Chemical and Petroleum Engineering Department, Khalifa University, PO Box 127788, Abu Dhabi, UAE; Institute of Chemical Research of Catalonia (ICIQ), The Barcelona Institute of Science and Technology (BIST), Països Catalans 16, 43007 Tarragona, SpainResearch and Innovation Center on CO2 and Hydrogen (RICH Center) and Chemical and Petroleum Engineering Department, Khalifa University, PO Box 127788, Abu Dhabi, UAEInstituto Universitario de Tecnología Química (CSIC-UPV), Universitat Politècnica de València, Avda. de los Naranjos s/n, 46022 València, SpainInstitute of Chemical Research of Catalonia (ICIQ), The Barcelona Institute of Science and Technology (BIST), Països Catalans 16, 43007 Tarragona, Spain; Corresponding authors.Research and Innovation Center on CO2 and Hydrogen (RICH Center) and Chemical and Petroleum Engineering Department, Khalifa University, PO Box 127788, Abu Dhabi, UAE; Corresponding authors.We present the first comprehensive investigation of transition metal-substituted Hydroxyapatite (TM-HAP) materials for photocatalytic CO2 reduction (CO2RR). Density functional theory (DFT) was used to study in a systematic manner the stability of 3d, 4d, 5d transition metal dopants on the HAP (000̅1) surface, analyzing their stability, activity, and selectivity for photocatalytic CO2RR. DFT results allowed to narrow down the selection to three transition metal elements (Co, Ni, Mo) based on their structural stability, band structure and performance. A selective analysis of product formation for carbon monoxide and formate was made, showing that TM dopants facilitate the initial protonation step in the CO2 reduction by adsorbing H2 molecule on TM atoms and then dissociating it into two hydrogen atoms. The performance of Ni- and Co-HAP towards the reaction activity is consistent with experimental results. Mo-HAP stands as a new and attractive photocatalyst for further investigation, given its excellent predicted performance.http://www.sciencedirect.com/science/article/pii/S2212982024000271CO2 photoreductionDensity Functional TheoryTransition metal dopantsHydroxyapatite |
| spellingShingle | Yuting Li Daniel Bahamon Josep Albero Núria López Lourdes F. Vega Systematic screening of transition-metal-doped hydroxyapatite for efficient photocatalytic CO2 reduction Journal of CO2 Utilization CO2 photoreduction Density Functional Theory Transition metal dopants Hydroxyapatite |
| title | Systematic screening of transition-metal-doped hydroxyapatite for efficient photocatalytic CO2 reduction |
| title_full | Systematic screening of transition-metal-doped hydroxyapatite for efficient photocatalytic CO2 reduction |
| title_fullStr | Systematic screening of transition-metal-doped hydroxyapatite for efficient photocatalytic CO2 reduction |
| title_full_unstemmed | Systematic screening of transition-metal-doped hydroxyapatite for efficient photocatalytic CO2 reduction |
| title_short | Systematic screening of transition-metal-doped hydroxyapatite for efficient photocatalytic CO2 reduction |
| title_sort | systematic screening of transition metal doped hydroxyapatite for efficient photocatalytic co2 reduction |
| topic | CO2 photoreduction Density Functional Theory Transition metal dopants Hydroxyapatite |
| url | http://www.sciencedirect.com/science/article/pii/S2212982024000271 |
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