The global energy sector is undergoing a deep transition to mitigate climate change and enhance energy security through sustainable sources (International Energy Agency, 2023). Green hydrogen (GH2) has emerged as a strategic solution for decarbonizing hard-to-abate sectors, aligning with Paris Agreement targets to limit global warming to 1.5°C (Deloitte, 2023; Fuel Cells and Hydrogen 2 Joint Undertaking, 2019). The GH2 value chain operates as a complex adaptive system, characterized by nonlinear relationships, emergent behaviors, and evolving stakeholder interactions (Peyerl & van der Zwaan, 2024; Zhang & Li, 2024). This work examines the economic, social, and environmental impacts of innovations in GH2 production within a European-funded project focused on developing a photocatalytic reactor for water splitting into hydrogen and high-value co-products. Using an Agent-Based Model (ABM) developed in NetLogo, the research simulates stakeholder interactions, capturing emergent dynamics often overlooked by traditional top-down models (Macal & North, 2010). The model is able to estimate the number of plants required to meet Spain’s GH2 demand by 2030 (Pawelec et al., 2023) and highlights how stricter sustainability criteria can promote best practices, stimulate innovation, and open economic opportunities. The model demonstrates the strategic potential of GH2 in driving decarbonization, technological advancement, and social inclusion. Moreover, by embedding sustainability across the value chain, the ABM provides policymakers and industry stakeholders with actionable insights to optimize GH2 deployment, lower costs, and support the broader transition to a low-carbon energy system (World Economic Forum, 2021). This research contributes to the growing body of knowledge needed to guide future investments, policy frameworks, and cross-sector collaborations.