H2 binding energy may be an auxiliary criterion of H adsorption free energy to estimate hydrogen evolution catalyst
The H adsorption free energy (ΔGH) is commonly used as a descriptor to estimate the activity of hydrogen evolution catalyst and a ΔGH close to zero is desired for the hydrogen evolution catalyst. The whole hydrogen evolution reaction (HER) process includes the generation *H and *H2 and *H2 desorptio...
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| Language: | English |
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Elsevier
2025-07-01
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| Series: | Next Energy |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2949821X25001243 |
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| author | Chao Kong Yanxia Han Lijie Hou Chao Shuai Ke Gai Xiaoli Song |
| author_facet | Chao Kong Yanxia Han Lijie Hou Chao Shuai Ke Gai Xiaoli Song |
| author_sort | Chao Kong |
| collection | DOAJ |
| description | The H adsorption free energy (ΔGH) is commonly used as a descriptor to estimate the activity of hydrogen evolution catalyst and a ΔGH close to zero is desired for the hydrogen evolution catalyst. The whole hydrogen evolution reaction (HER) process includes the generation *H and *H2 and *H2 desorption. However, the value of ΔGH only decides the generation rate of adsorbed H (*H) and H2 (*H2) and is not related with the rate of *H2 desorption. The H2 binding energy (∆EH2) may influence the step of *H2 desorption. Therefore, in this paper, H2 binding energy (∆EH2) and ΔGH on the commonly used HER catalysts were calculated using the density functional theory (DFT) method. The results show that ΔGH is irrelevant to ∆EH2and the excellent HER catalysts such as Pt and [Fe-Fe] hydrogenase have a desired ΔGH and low ∆EH2. The value of ΔGH decides the generation rate of adsorbed H (*H) and H2 (*H2) and the low ∆EH2can promote *H2 desorption from the surface of catalyst. The activity of HER catalyst is codetermined by ΔGH and ∆EH2. Based on the calculations, we firstly propose that ∆EH2 can act as an auxiliary criterion of ΔGH to estimate the activity of HER catalyst. |
| format | Article |
| id | doaj-art-428a2a330c974efdbf16264699d2dbc4 |
| institution | Kabale University |
| issn | 2949-821X |
| language | English |
| publishDate | 2025-07-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Next Energy |
| spelling | doaj-art-428a2a330c974efdbf16264699d2dbc42025-08-20T03:50:58ZengElsevierNext Energy2949-821X2025-07-01810036110.1016/j.nxener.2025.100361H2 binding energy may be an auxiliary criterion of H adsorption free energy to estimate hydrogen evolution catalystChao Kong0Yanxia Han1Lijie Hou2Chao Shuai3Ke Gai4Xiaoli Song5College of Petroleum and Chemical Engineering, Longdong University, Qingyang 745000, China; Corresponding author.College of Petroleum and Chemical Engineering, Longdong University, Qingyang 745000, ChinaCollege of Petroleum and Chemical Engineering, Longdong University, Qingyang 745000, ChinaCollege of Petroleum and Chemical Engineering, Longdong University, Qingyang 745000, ChinaCollege of Petroleum and Chemical Engineering, Longdong University, Qingyang 745000, ChinaCollege of Chemistry and Chemical Engineering, Yulin University, Yulin 719000, ChinaThe H adsorption free energy (ΔGH) is commonly used as a descriptor to estimate the activity of hydrogen evolution catalyst and a ΔGH close to zero is desired for the hydrogen evolution catalyst. The whole hydrogen evolution reaction (HER) process includes the generation *H and *H2 and *H2 desorption. However, the value of ΔGH only decides the generation rate of adsorbed H (*H) and H2 (*H2) and is not related with the rate of *H2 desorption. The H2 binding energy (∆EH2) may influence the step of *H2 desorption. Therefore, in this paper, H2 binding energy (∆EH2) and ΔGH on the commonly used HER catalysts were calculated using the density functional theory (DFT) method. The results show that ΔGH is irrelevant to ∆EH2and the excellent HER catalysts such as Pt and [Fe-Fe] hydrogenase have a desired ΔGH and low ∆EH2. The value of ΔGH decides the generation rate of adsorbed H (*H) and H2 (*H2) and the low ∆EH2can promote *H2 desorption from the surface of catalyst. The activity of HER catalyst is codetermined by ΔGH and ∆EH2. Based on the calculations, we firstly propose that ∆EH2 can act as an auxiliary criterion of ΔGH to estimate the activity of HER catalyst.http://www.sciencedirect.com/science/article/pii/S2949821X25001243H2 binding energyCatalystActivityHydrogen evolution reaction (HER)DFT |
| spellingShingle | Chao Kong Yanxia Han Lijie Hou Chao Shuai Ke Gai Xiaoli Song H2 binding energy may be an auxiliary criterion of H adsorption free energy to estimate hydrogen evolution catalyst Next Energy H2 binding energy Catalyst Activity Hydrogen evolution reaction (HER) DFT |
| title | H2 binding energy may be an auxiliary criterion of H adsorption free energy to estimate hydrogen evolution catalyst |
| title_full | H2 binding energy may be an auxiliary criterion of H adsorption free energy to estimate hydrogen evolution catalyst |
| title_fullStr | H2 binding energy may be an auxiliary criterion of H adsorption free energy to estimate hydrogen evolution catalyst |
| title_full_unstemmed | H2 binding energy may be an auxiliary criterion of H adsorption free energy to estimate hydrogen evolution catalyst |
| title_short | H2 binding energy may be an auxiliary criterion of H adsorption free energy to estimate hydrogen evolution catalyst |
| title_sort | h2 binding energy may be an auxiliary criterion of h adsorption free energy to estimate hydrogen evolution catalyst |
| topic | H2 binding energy Catalyst Activity Hydrogen evolution reaction (HER) DFT |
| url | http://www.sciencedirect.com/science/article/pii/S2949821X25001243 |
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