This study aims to optimize hydrogen (H2) production via ethanol steam reforming (ESR) and water gas shift reaction (WGSR) pathways, focusing on minimizing CO, CO2, and CH4 emissions while maximizing H2 yield. Employing Taguchi grey relational analysis, we investigate the intricate balance between production conditions and multi-response gas generation. Utilizing Origin Pro software, regression modeling forecasts individual and overall gas generation. Our analysis identifies optimal conditions: a feed liquid flow rate of 2 mL/min, water-to-carbon ratio of 3, ESR temperature of 300 °C, and WGSR temperature of 350 °C. These conditions promise clean, efficient H2 production. Key results show the water-to-carbon ratio and ESR temperature contributing 59.22% and 32.69% to production conditions’ impact, respectively. Graphical and mathematical models validate these findings. Moving forward, further experimental validation of optimal conditions for multi-response gas generation is recommended. This study pioneers a transformative approach towards sustainable, environmentally friendly H2 production.