Computational modeling of green hydrogen generation from photocatalytic H2S splitting: Overview and perspectives

Li, Yuting; Bahamón, Daniel; Al-Ali, Khalid; Palmisano, Giovanni; Vega, Lourdes F.

doi:10.1016/j.jphotochemrev.2021.100456

Cited by 19 publications

(18 citation statements)

References 336 publications

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“…For initiating the redox reaction of H 2 S and H 2 O splitting, the valence band edge potential (maximum valence band, VBM) should be more positive than the S 2− oxidation level (0.14 V vs NHE at pH = 0) and water oxidation level (1.23 V vs NHE at pH = 0), respectively. While the edge potential of the conduction band (minimum conduction band, CBM) for both cases should be more negative than the H 2 evolution potential (0 V vs. NHE) 8 . In addition, the band gap width of semiconductors should be less than 3.0 eV (>400 nm) and greater than 1.23 eV (<1000 nm) to be utilized in the UV/visible region (i.e., wavelengths from ca.…”

Section: Energy Calculationsmentioning

confidence: 90%

“…This green hydrogen can be produced, among other methods, from water and/or hydrogen sulfide photocatalysis utilizing solar energy without any greenhouse gas emissions [1][2][3][4] . As a consequence, the semiconductors utilized in H 2 O and H 2 S photocatalysis have attained considerable scientific attention for their potential to use solar energy for the hydrogen evolution reaction (HER) [5][6][7][8][9][10] .…”

Section: Introductionmentioning

confidence: 99%

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Computational screening of transition metal-doped CdS for photocatalytic hydrogen production

Bahamón²,

Vega³

2022

npj Comput Mater

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A novel computational screening study of single transition metal (TM), TM-doped, and dual TMs-doped on CdS (110) surfaces via DFT calculations is presented, focusing on their stability and catalytic activity, searching for efficient photocatalysts for hydrogen production. Criteria based on key performance descriptors allowed to fine-tune the selection. Results indicate that TM dopants can reduce the energy band gap and enhance impurity d-states. Pt, Rh, and Pd were found to be the best dopants in TM-doped CdS, since their $$\left| {\Delta G_H} \right|$$ Δ G H is 80% smaller compared to the pristine CdS surface. Moreover, TM1-TM2-co-doped CdS catalysts show better performance for the hydrogen evolution reaction (HER) due to synergistic effects of the two TMs, where Co-Pt, Pd-Pt and Co-Rh co-doping CdS significantly reduced $$\left| {\Delta G_H} \right|$$ Δ G H to less than 0.1 eV. Results point out four promising novel co-catalysts (i.e., Co, Co-Pt, Co-Rh, Rh-Ag) with very good performance in HER, to be further explored in experimental studies.

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Section: Energy Calculationsmentioning

confidence: 90%

Section: Introductionmentioning

confidence: 99%

Computational screening of transition metal-doped CdS for photocatalytic hydrogen production

Bahamón²,

Vega³

2022

npj Comput Mater

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show abstract

“…For initiating the redox reaction of H2S and H2O splitting, the valence band edge potential (maximum valence band, VBM) should be more positive than the S 2− oxidation level (0.14 V vs NHE at pH = 0) and water oxidation level (1.23 V vs NHE at pH = 0), respectively. While the edge potential of the conduction band (minimum conduction band, CBM) for both cases should be more negative than the H2 evolution potential (0 V vs. NHE)8 . Additionally, the band gap width of semiconductors should be less than 3.0 eV (>400 nm) and greater than 1.23 eV (<1000 nm) to be utilized in the UV/visible region (i.e., wavelengths from ca.…”

mentioning

confidence: 90%

“…This green hydrogen can be produced, among other methods, from water and/or hydrogen sulfide photocatalysis utilizing solar energy without any greenhouse gas emissions [1][2][3][4] . As a consequence, the semiconductors utilized in H2O and H2S photocatalysis have attained considerable scientific attention for their potential to use solar energy for the hydrogen evolution reaction (HER) [5][6][7][8][9][10] .…”

Section: Introductionmentioning

confidence: 99%

Computational Screening of Transition Metal-Doped CdS for Photocatalytic Hydrogen Production.

Vega

Bahamón

2022

Preprint

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A novel computational screening study of single transition metal (TM), TM-doped (TM@CdS), and dual TMs-doped (TM1-TM2@CdS) on CdS (110) surfaces via DFT calculations is presented, focusing on their stability and catalytic activity, searching for efficient photocatalysts for hydrogen production. Criteria based on key performance descriptors allowed to fine-tune the selection. Results indicate that TM dopants can reduce the energy band gap and enhance impurity d-states. Pt, Rh and Pd were found to be the best dopant in TM@CdS, since their |ΔGH| is 80% smaller compared to the pristine CdS surface. Moreover, TM1-TM2@CdS catalysts show better performance than TM@CdS for the hydrogen evolution reaction (HER) due to synergistic effects of the two TM, where Co-Pt, Pd-Pt and Co-Rh@CdS significantly reduced |ΔGH| to less than 0.1 eV. Results point out four promising novel catalysts (i.e., Co@CdS, Co-Pt@CdS, Co-Rh@CdS, Rh-Ag@CdS) with very good performance in HER, to be further explored in experimental studies.

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“…107,108 The accurate results regarding the material properties can be obtained by increasing the thickness of the material slab in the simulations, resulting in increasing the computational cost. 109 Machine learning (ML) is also one of the developing technologies, which used computational algorithms to convert empirical data to useable models. 110 The coupling of the photocatalysis domain with ML can pave a way for the growth of catalyst materials.…”

Section: Tablementioning

confidence: 99%

Recent development of organic–inorganic hybrid photocatalysts for biomass conversion into hydrogen production

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Computational modeling of green hydrogen generation from photocatalytic H2S splitting: Overview and perspectives

Cited by 19 publications

References 336 publications

Computational screening of transition metal-doped CdS for photocatalytic hydrogen production

Computational screening of transition metal-doped CdS for photocatalytic hydrogen production

Computational Screening of Transition Metal-Doped CdS for Photocatalytic Hydrogen Production.

Recent development of organic–inorganic hybrid photocatalysts for biomass conversion into hydrogen production

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