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First-principles kinetic modeling for solar hydrogen production

The development of sustainable and efficient energy conversion processes at interfaces is at the center of the rapidly growing field of basic energy science. How successful this challenge can be addressed will ultimately depend on the acquired degree of molecular-level understanding. In this respect, the severe knowledge gap in electro- or photocatalytic conversions compared to corresponding thermal processes in heterogeneous catalysis is staggering. This discrepancy is most blatant in the present status of predictive-quality, viz. first-principles based modelling in the two fields, which largely owes to multifactorial methodological issues connected with the treatment of the electrochemical environment and the description of the surface redox chemistry driven by the photo-excited charges or external potentials.Successfully tackling these complexities will advance modelling methodology in (photo)electrocatalysis to a similar level as already established in heterogeneous catalysis, with an impact that likely even supersedes the one seen there in the last decade. A corresponding method development is the core objective of the present proposal, with particular emphasis on numerically efficient approaches that will ultimately allow to reach comprehensive microkinetic formulations. Synergistically combining the methodological expertise of the two participating groups we specifically aim to implement and advance implicit and mixed implicit/explicit solvation models, as well as QM/MM approaches to describe energy-related processes at solid-liquid interfaces. With the clear objective to develop general-purpose methodology we will illustrate their use with applications to hydrogen generation through water splitting. Disentangling the electro- resp. photocatalytic effect with respect to the corresponding dark reaction, this concerns both the hydrogen evolution reaction at metal electrodes like Pt and direct water splitting at oxide photocatalysts like TiO2. Through this we expect to arrive at a detailed mechanistic understanding that will culminate in the formulation of comprehensive microkinetic models of the light- or potential-driven redox process. Evaluating these models with kinetic Monte Carlo simulations will unambiguously identify the rate-determining and overpotential-creating steps and therewith provide the basis for a rational optimization of the overall process. As such our study will provide a key example of how systematic method development in computational approaches to basic energy sciences leads to breakthrough progress and serves both fundamental understanding and cutting-edge application.

GTS Bulletin: SMVX81 EDZW - Surface data (details are described in the abstract)

The SMVX81 TTAAii Data Designators decode as: T1 (S): Surface data T1T2 (SM): Main synoptic hour (Remarks from Volume-C: SHIP)

GTS Bulletin: ISNI01 EDZW - Observational data (Binary coded) - BUFR (details are described in the abstract)

The ISNI01 TTAAii Data Designators decode as: T1 (I): Observational data (Binary coded) - BUFR T1T2 (IS): Surface/sea level T1T2A1 (ISN): Synoptic observations from fixed land stations at non-standard time (i.e. 01, 02, 04, 05, ... UTC) A2 (I): 0° - 90°W southern hemisphere(The bulletin collects reports from stations: 89011;89047;) (Remarks from Volume-C: SYNOP)

GTS Bulletin: ISND34 AMDS - Observational data (Binary coded) - BUFR (details are described in the abstract)

The ISND34 TTAAii Data Designators decode as: T1 (I): Observational data (Binary coded) - BUFR T1T2 (IS): Surface/sea level T1T2A1 (ISN): Synoptic observations from fixed land stations at non-standard time (i.e. 01, 02, 04, 05, ... UTC) A2 (D): 90°E - 0° northern hemisphere (Remarks from Volume-C: NATIONAL AUTOMATIC SYNOP)

GTS Bulletin: ISND83 AMDN - Observational data (Binary coded) - BUFR (details are described in the abstract)

The ISND83 TTAAii Data Designators decode as: T1 (I): Observational data (Binary coded) - BUFR T1T2 (IS): Surface/sea level T1T2A1 (ISN): Synoptic observations from fixed land stations at non-standard time (i.e. 01, 02, 04, 05, ... UTC) A2 (D): 90°E - 0° northern hemisphere (Remarks from Volume-C: NATIONAL AUTOMATIC SYNOP)

GTS Bulletin: ISND31 AMDS - Observational data (Binary coded) - BUFR (details are described in the abstract)

The ISND31 TTAAii Data Designators decode as: T1 (I): Observational data (Binary coded) - BUFR T1T2 (IS): Surface/sea level T1T2A1 (ISN): Synoptic observations from fixed land stations at non-standard time (i.e. 01, 02, 04, 05, ... UTC) A2 (D): 90°E - 0° northern hemisphere (Remarks from Volume-C: NATIONAL AUTOMATIC SYNOP)

GTS Bulletin: ISND01 EDZW - Observational data (Binary coded) - BUFR (details are described in the abstract)

The ISND01 TTAAii Data Designators decode as: T1 (I): Observational data (Binary coded) - BUFR T1T2 (IS): Surface/sea level T1T2A1 (ISN): Synoptic observations from fixed land stations at non-standard time (i.e. 01, 02, 04, 05, ... UTC) A2 (D): 90°E - 0° northern hemisphere (The bulletin collects reports from stations: 10004;UFS TW Ems;10015;Helgoland;10020;List auf Sylt;10035;Schleswig;10055;Fehmarn;10147;Hamburg-Fuhlsbüttel;10162;Schwerin;10184;Greifswald;10200;Emden;10224;Bremen;10270;Neuruppin;10338;Hannover;10361;Magdeburg;10393;Lindenberg;10400;Düsseldorf;10469;Leipzig/Halle;10488;Dresden-Klotzsche;10506;Nürburg-Barweiler;10548;Meiningen;10637;Frankfurt/Main;10685;Hof;10738;Stuttgart-Echterdingen;10763;Nürnberg;10788;Straubing;10852;Augsburg;10946;Kempten;) (Remarks from Volume-C: SYNOP)

GTS Bulletin: ISND03 EDZW - Observational data (Binary coded) - BUFR (details are described in the abstract)

The ISND03 TTAAii Data Designators decode as: T1 (I): Observational data (Binary coded) - BUFR T1T2 (IS): Surface/sea level T1T2A1 (ISN): Synoptic observations from fixed land stations at non-standard time (i.e. 01, 02, 04, 05, ... UTC) A2 (D): 90°E - 0° northern hemisphere (The bulletin collects reports from stations: 10609;Trier-Petrisberg;10616;Hahn;10641;Offenbach-Wetterpark;10655;Würzburg;10675;Bamberg;10688;Weiden;10708;Saarbrücken-Ensheim;10729;Mannheim;10731;Rheinstetten;10742;Öhringen;10776;Regensburg;10791;Großer Arber;10805;Lahr;10815;Freudenstadt;10836;Stötten;10870;München-Flughafen;10895;Fürstenzell;10908;Feldberg/Schwarzwald;10929;Konstanz;10948;Oberstdorf;10961;Zugspitze;10962;Hohenpeißenberg;) (Remarks from Volume-C: SYNOP)

GTS Bulletin: ISID01 EDZW - Observational data (Binary coded) - BUFR (details are described in the abstract)

The ISID01 TTAAii Data Designators decode as: T1 (I): Observational data (Binary coded) - BUFR T1T2 (IS): Surface/sea level T1T2A1 (ISI): Intermediate synoptic observations from fixed land stations A2 (D): 90°E - 0° northern hemisphere (The bulletin collects reports from stations: 10004;UFS TW Ems;10015;Helgoland;10020;List auf Sylt;10035;Schleswig;10055;Fehmarn;10147;Hamburg-Fuhlsbüttel;10162;Schwerin;10184;Greifswald;10200;Emden;10224;Bremen;10270;Neuruppin;10338;Hannover;10361;Magdeburg;10393;Lindenberg;10400;Düsseldorf;10469;Leipzig/Halle;10488;Dresden-Klotzsche;10506;Nürburg-Barweiler;10548;Meiningen;10637;Frankfurt/Main;10685;Hof;10738;Stuttgart-Echterdingen;10763;Nürnberg;10788;Straubing;10852;Augsburg;10946;Kempten;) (Remarks from Volume-C: SYNOP)

GTS Bulletin: ISID03 EDZW - Observational data (Binary coded) - BUFR (details are described in the abstract)

The ISID03 TTAAii Data Designators decode as: T1 (I): Observational data (Binary coded) - BUFR T1T2 (IS): Surface/sea level T1T2A1 (ISI): Intermediate synoptic observations from fixed land stations A2 (D): 90°E - 0° northern hemisphere (The bulletin collects reports from stations: 10609;Trier-Petrisberg;10616;Hahn;10641;Offenbach-Wetterpark;10655;Würzburg;10675;Bamberg;10688;Weiden;10708;Saarbrücken-Ensheim;10729;Mannheim;10731;Rheinstetten;10742;Öhringen;10776;Regensburg;10791;Großer Arber;10805;Lahr;10815;Freudenstadt;10836;Stötten;10870;München-Flughafen;10895;Fürstenzell;10908;Feldberg/Schwarzwald;10929;Konstanz;10948;Oberstdorf;10961;Zugspitze;10962;Hohenpeißenberg;) (Remarks from Volume-C: SYNOP)

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