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Theoretical investigation on [Formula: see text] monolayer for an efficient bifunctional water splitting catalyst.

ABSTRACT: The search for an active, stable, and abundant semiconductor-based bifunctional catalysts for solar hydrogen production will make a substantial impact on the sustainable development of the society that does not rely on fossil reserves. The photocatalytic water splitting mechanism on a [Formula: see text] monolayer has here been investigated by using state-of-the-art density functional theory calculations. For all possible reaction intermediates, the calculated changes in Gibbs free energy showed that the oxygen evolution reaction will occur at, and above, the potential of 2.06 V (against the NHE) as all elementary steps are exergonic. In the case of the hydrogen evolution reaction, a potential of 0.52 V, or above, was required to make the reaction take place spontaneously. Interestingly, the calculated valence band edge and conduction band edge positions for a [Formula: see text] monolayer are located at the potential of 2.60 V and 0.56 V, respectively. This indicates that the photo-generated holes in the valence band can oxidize water to oxygen, and the photo-generated electrons in the conduction band can spontaneously reduce water to hydrogen. Hence, the results from the present theoretical investigation show that the [Formula: see text] monolayer is an efficient bifunctional water-splitting catalyst, without the need for any co-catalyst.

SUBMITTER: Kishore MRA

PROVIDER: S-EPMC7722721 | biostudies-literature | 2020 Dec

REPOSITORIES: biostudies-literature

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Theoretical investigation on [Formula: see text] monolayer for an efficient bifunctional water splitting catalyst.

Kishore M R Ashwin MRA Varunaa R R Bayani Amirhossein A Larsson Karin K

Scientific reports 20201208 1

The search for an active, stable, and abundant semiconductor-based bifunctional catalysts for solar hydrogen production will make a substantial impact on the sustainable development of the society that does not rely on fossil reserves. The photocatalytic water splitting mechanism on a [Formula: see text] monolayer has here been investigated by using state-of-the-art density functional theory calculations. For all possible reaction intermediates, the calculated changes in Gibbs free energy showed ...[more]

PMID: 33293563

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Project description:The experimental value for the isospin amplitude [Formula: see text] in [Formula: see text] decays has been successfully explained within the standard model (SM), both within the large [Formula: see text] approach to QCD and by QCD lattice calculations. On the other hand within the large [Formula: see text] approach the value of [Formula: see text] is by at least [Formula: see text] below the data. While this deficit could be the result of theoretical uncertainties in this approach and could be removed by future precise QCD lattice calculations, it cannot be excluded that the missing piece in [Formula: see text] comes from new physics (NP). We demonstrate that this deficit can be significantly softened by tree-level FCNC transitions mediated by a heavy colourless [Formula: see text] gauge boson with a flavour-violating left-handed coupling [Formula: see text] and an approximately universal flavour diagonal right-handed coupling [Formula: see text] to the quarks. The approximate flavour universality of the latter coupling assures negligible NP contributions to [Formula: see text]. This property, together with the breakdown of the GIM mechanisms at tree level, allows one to enhance significantly the contribution of the leading QCD-penguin operator [Formula: see text] to [Formula: see text]. A large fraction of the missing piece in the [Formula: see text] rule can be explained in this manner for [Formula: see text] in the reach of the LHC, while satisfying the constraints from [Formula: see text], [Formula: see text], [Formula: see text], LEP-II and the LHC. The presence of a small right-handed flavour-violating coupling [Formula: see text] and of enhanced matrix elements of [Formula: see text] left-right operators allows one to satisfy simultaneously the constraints from [Formula: see text] and [Formula: see text], although this requires some fine-tuning. We identify the quartic correlation between [Formula: see text] contributions to [Formula: see text], [Formula: see text], [Formula: see text] and [Formula: see text]. The tests of this proposal will require much improved evaluations of [Formula: see text] and [Formula: see text] within the SM, of [Formula: see text] as well as precise tree-level determinations of [Formula: see text] and [Formula: see text]. We present correlations between [Formula: see text], [Formula: see text] and [Formula: see text] with and without the [Formula: see text] rule constraint and generalise the whole analysis to [Formula: see text] with colour ([Formula: see text]) and [Formula: see text] with FCNC couplings. In the latter case no improvement on [Formula: see text] can be achieved without destroying the agreement of the SM with the data on [Formula: see text]. Moreover, this scenario is very tightly constrained by [Formula: see text]. On the other hand, in the context of the [Formula: see text] rule [Formula: see text] is even more effective than [Formula: see text]: it provides the missing piece in [Formula: see text] for [Formula: see text]-[Formula: see text].

Project description:The Josephson effect in point contacts between an "ordinary" superconductor [Formula: see text]In[Formula: see text] ([Formula: see text]) and single crystals of the Fe-based superconductor Ba[Formula: see text]K[Formula: see text](FeAs)[Formula: see text] ([Formula: see text]), was investigated. In order to shed light on the order parameter symmetry of Ba[Formula: see text]K[Formula: see text](FeAs)[Formula: see text], the dependence of the Josephson supercurrent [Formula: see text] on the temperature and on [Formula: see text] with [Formula: see text] was studied. The dependencies of the critical current on temperature [Formula: see text] and of the amplitudes of the first current steps of the current-voltage characteristic [Formula: see text] [Formula: see text] on the power of microwave radiation with frequency [Formula: see text] were measured. It is shown that the dependencies [Formula: see text] are close to the well-known Ambegaokar-Baratoff (AB) dependence for tunnel contacts between "ordinary" superconductors and to the dependence calculated by Burmistrova et al. (Phys Rev B 91, 214501 (2015)) for microshorts between an "ordinary" superconductor and a two-band superconductor with [Formula: see text] order parameter symmetry at certain values of the transparency of boundaries and thickness of the transition layer. It is found that the dependencies [Formula: see text] cannot be approximated within the resistively shunted model using the normalized microwave frequencies [Formula: see text] with characteristic voltages [Formula: see text], [Formula: see text]-normal resistance of the contact) found from the low-voltage parts of the current-voltage characteristics. The reasons for this failure are discussed and a method is proposed for accurately determining the value of [Formula: see text], which takes into account all the features of the point contact affecting the period of the dependence [Formula: see text]. An analysis of the [Formula: see text] and [Formula: see text] dependencies shows that the superconducting current of the Josephson contacts under investigation is proportional to the [Formula: see text] of the phase difference [Formula: see text], [Formula: see text]. The implications of these results on the symmetry of the order parameter are also discussed.

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Theoretical investigation on [Formula: see text] monolayer for an efficient bifunctional water splitting catalyst.

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Theoretical investigation on [Formula: see text] monolayer for an efficient bifunctional water splitting catalyst.

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