Theoretical insights into H2O adsorption on CuAlO2(112̄0) surfaces: from low to high coverage
Chunyan Sun,
Shuwei Xiao,
Chengkai Jin
et al.
Abstract:H2O adsorption plays a pivotal role in the initial stages of methanol steam reforming (MSR), significantly influencing the subsequent reactions on the catalyst surface. In this work, periodic DFT +...
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