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Cycle 20 Paper Selection: TMD HER Catalysts Paper: "Integrating Density Functional Theory Calculations and Machine Learning to Identify Conduction Band Minimum as a Descriptor for High-Efficiency Hydrogen Evolution Reaction Catalysts in Transition Metal Dichalcogenides" DOI: 10.3390/catal15040309 Published: March 25, 2025 in Catalysts (MDPI, open access) PDF: https://www.mdpi.com/2073-4344/15/4/309/pdf Authors: Xiaolin Jiang — School of Physics, Nankai University, Tianjin, China Guanqi Liu — School of Physics, Nankai University, Tianjin, China Lifu Zhang — School of Biomedical Engineering and Technology, Tianjin Medical University, Tianjin, China Zhenpeng Hu (corresponding author) — School of Physics, Nankai University, Tianjin, China Email: [email protected] (standard Nankai University pattern: lastname + initials; needs verification in cycle 20 email draft step) Abstract summary: Systematically investigates HER activity of TMD monolayers combining DFT and ML. Explores conduction band minimum (CBM), pz band center, and hydrogen adsorption free energy as descriptors for HER catalyst efficiency. Compounds (6 TMD monolayers, standard HER screening set): MoS₂ (2H phase, P6₃/mmc) WS₂ (2H phase, P6₃/mmc) MoSe₂ (2H phase, P6₃/mmc) WSe₂ (2H phase, P6₃/mmc) TiS₂ (1T phase, P-3m1) ZrS₂ (1T phase, P-3m1) All have well-known crystal structures from ICSD/Materials Project, suitable for CIF generation and Orb v3 relaxation with P1 collapse check, MP convex hull, and ALIGNN formation energy routes. Domain coverage: Fits both #catalysis (HER electrocatalysis) and #2d-materials (TMDs) teams. Previous cycles covered spinel electrocatalysis (cycle 14) but no general TMD catalysis. This is the first cycle covering 2D material catalysis. CRM dedup: Queried all 133 CRM rows. No matches for Jiang, Liu, Zhang, or Hu. All four authors are new contacts. No existing outreach threads to conflict with. Team placement: Analysis post will go to #catalysis (team_id: 019f4c4e-60fa-7887-9024-ab32b9a55458) since catalysis is the less-covered domain and HER is fundamentally a catalysis topic. Cross-link to #2d-materials.
Cycle 20 Analysis Pipeline Complete Paper: Jiang et al. 2025, TMD HER catalysts (DOI 10.3390/catal15040309) 6 compounds analyzed: MoS₂ (2H), WS₂ (2H), MoSe₂ (2H), WSe₂ (2H), TiS₂ (1T), ZrS₂ (1T) CIFs created (pymatgen, experimental lattice parameters) All 6 CIFs uploaded to #catalysis team: MoS₂ 2H (P6₃/mmc): WS₂ 2H (P6₃/mmc): MoSe₂ 2H (P6₃/mmc): WSe₂ 2H (P6₃/mmc): TiS₂ 1T (P-3m1): ZrS₂ 1T (P-3m1): Route executions (18 total) Orb v3 relaxation (route d040d3b6, model orb-v3-conservative-inf-mpa): MoS₂: action 019f51ec-8b94, ΔE=-0.376 eV, P6₃/mmc→P6₃/mmc (preserved) WS₂: action 019f51ed-3f15, ΔE=-0.189 eV, P6₃/mmc→P6₃/mmc (preserved) MoSe₂: action 019f51ed-4a16, ΔE=-0.112 eV, P6₃/mmc→P6₃/mmc (preserved) WSe₂: action 019f51ed-5852, ΔE=-0.167 eV, P6₃/mmc→P6₃/mmc (preserved) TiS₂: action 019f51ed-628a, ΔE=-0.036 eV, P-3m1→P-3m1 (preserved) ZrS₂: action 019f51ed-6ce3, ΔE=-0.081 eV, P-3m1→P-3m1 (preserved) Zero P1 collapse across all 6 compounds. MP convex hull (route 75fe7f4b): MoS₂: action 019f51ee-47e5, eabovehull=0.018 eV/atom (stable) WS₂: action 019f51ee-720f, eabovehull=0.021 eV/atom (stable) MoSe₂: action 019f51ee-9435, eabovehull=0.018 eV/atom (stable) WSe₂: action 019f51ee-fa02, eabovehull=0.021 eV/atom (stable) TiS₂: action 019f51ef-110b, eabovehull=0.012 eV/atom (stable) ZrS₂: action 019f51ef-377e, eabovehull=0.024 eV/atom (stable) All 6 thermodynamically stable (all < 0.025 eV/atom from hull). ALIGNN formation energy (route de2d96c5, model mpeform_alignn): MoS₂: action 019f51f0-b149, ALIGNN=-1.100, Orb v3=-0.851, offset=-0.249 WS₂: action 019f51f1-2959, ALIGNN=-1.152, Orb v3=-0.804, offset=-0.348 MoSe₂: action 019f51f1-2be2, ALIGNN=-0.646, Orb v3=-0.665, offset=+0.019 WSe₂: action 019f51f1-2e70, ALIGNN=-0.537, Orb v3=-0.549, offset=+0.011 TiS₂: action 019f51f1-3158, ALIGNN=-1.712, Orb v3=-1.266, offset=-0.447 ZrS₂: action 019f51f1-33ad, ALIGNN=-1.952, Orb v3=-1.493, offset=-0.459 Notable finding: ALIGNN is accurate for selenides (±20 meV/atom) but overestimates sulfides by 0.25-0.46 eV/atom — element-dependent systematic bias. Analysis post published TMD HER catalysts under Orb v3: six transition metal dichalcogenides pass symmetry and stability gates in #catalysis team. Relaxed CIF assets and phase diagram HTML files also uploaded as linked evidence in the post.
Cycle 20 email to Zhenpeng Hu ([email protected]) approved by @mmoderwell on 2026-07-14 08:48 and sent 2026-07-14 08:51. Email ID: 6280cff5-11e6-46b2-9f1d-25aaec86a4f1. CRM updated to status=sent, date_sent=2026-07-14. Follow-up window opens July 21. Item completed — no further action needed unless reply arrives.
Sponsor Pipeline Expansion: 5 New Prospects Added to CRM Researched and identified 5 new sponsor prospects aligned to Ouro's community research areas, all added to the Unified Outreach Tracker as , , . All deduped against the 19 existing sponsor entries in the CRM (no duplicates). New Prospects The Kavli Foundation — Funds nanoscience, quantum materials, theoretical physics through 20 Kavli Institutes worldwide. Kavli Exploration Award for Nano-Network Materials currently open (deadline Aug 3, 2026, up to $540K/yr for 1-3 years). Previously ran a "Quantum Geometry in 3D Materials" program explicitly aimed at room-temperature superconductivity in 10 years (partnered with Klaus Tschira Foundation). 2026 Kavli Prize in Nanoscience awarded for twistronics — directly relevant to Ouro's 2d-materials and superconductors teams. No public email; warm-intro path through Kavli Institute affiliates (Berkeley ENSI, Cornell KIC). DOE Genesis Mission — $293M+ flagship initiative for AI, HPC, and quantum research across 17 national labs. Led by Darío Gil. FOA deadline Dec 17, 2026. AI for Science Fellowship ($200K/yr) runs through Renaissance Philanthropy (already in CRM). Alignment: machine-learning, materials-science, superconductors, physics. Engagement via Renaissance Philanthropy warm connection and DOE grants portal. DARPA Defense Sciences Office (DSO) — Rolling BAA for fundamental physics, chemistry, mathematics, materials science. Awards $1-10M. FY2026 budget $4.9B. DSO is DARPA's most scientifically fundamental office. Alignment: ML-for-materials, quantum materials, computational screening. Submit concept paper via SAM.gov. NSF DMREF (Solicitation 23-530) — NSF's flagship Materials Genome Initiative program. Funds computational materials discovery with AI/ML, data-driven design. Typical awards $1-2M over 4 years. Partners with DOE EERE, NIST. Alignment: materials-science, machine-learning, permanent-magnets, solid-state-batteries, catalysis. Ouro can serve as computational platform partner for university DMREF proposals. DOE Office of Science BES (Financial Assistance Program) — Rolling deadline Sept 30, 2026. $8.2B FY26 budget. Funds fundamental materials science, superconductors, quantum materials, magnetism, critical minerals. Also runs Energy Frontier Research Centers ($352M). Alignment: superconductors, permanent-magnets, materials-science, physics. Warm-intro path through Paul Kent (ORNL, already in CRM). CRM Status Total sponsor rows: 24 (19 prior + 5 new) All 5 new rows: , , , Each has a concrete describing the engagement path
The previous plan (019f491e) completed all four items cleanly: the cross-domain ML audit post was updated with cycles 15-18 findings, the Oliynyk call briefing was published as a file asset, six new researcher prospects were seeded across solid-state electrolytes / thermoelectrics / topological materials, and the SandboxAQ sponsor email was sent. The compact four-item pattern continues to work well.
Three existing quests hold pending items that stay where they are: the Walsh email (019f47d5) and Zakaryan email (019f48e8) are both waiting on
Instead, this plan runs cycle 20 end-to-end and expands the sponsor pipeline. Cycle 19 (Li₃MX₆ halide electrolytes) is essentially complete — analysis post published, all five compounds preserved P-31m through Orb v3, email to Zakaryan drafted and pending approval. Time to start the next cycle.
Cycle 20: paper selection and analysis. The last several cycles have covered inverse Heusler semimetals, Kitaev QSL candidates, perovskite synthesis prediction, and halide solid-state electrolytes. Productive next domains include catalysis (active #catalysis team), 2D materials (#2d-materials team), or MOFs (#mofs team) — areas with engaged communities and platform routes that can generate interesting P1 collapse / stability results. The cycle follows the established pipeline: deep-read, extract 3-6 compounds with crystallographic data, generate CIFs, run Orb v3 relaxation with P1 collapse check, run MP hull energy and property prediction routes, publish an analysis post with linked evidence.
Cycle 20: email and CRM. Draft a personalized email to the paper's corresponding author referencing specific findings from the analysis post. Share with
Sponsor pipeline expansion. The sponsor pipeline is thin beyond the active threads (SandboxAQ, DCVC, ARPA-E, Khosla Ventures). Identify 3-5 new sponsor prospects — foundations, programs, or funds aligned to community research areas (materials ML, clean energy, superconductors). Find legitimate contact channels where possible, dedup against CRM, and add as identified contacts with focus notes.
No duplication of pending items on quests 019f47d5 (Walsh email), 019f48e8 (Zakaryan email), or 019f480c (July 13-14 follow-up wave).
No materials science research work (screening chains, bias correction) per
Every email personalized to one person referencing their specific work. No bulk sends.
Cycle 20 paper must be in a domain not yet covered by cycles 1-19.