Abstract:<p>We investigate
the mechanism of direct CO<sub>2</sub> hydrogenation to methanol on Pd (111),
(100) and (110) surfaces using density functional theory (DFT), providing insight
into the reactivity of CO<sub>2</sub> on Pd-based catalysts. The initial chemisorption of CO<sub>2</sub>, forming a partially charged CO<sub>2</sub><sup>δ-</sup>,
is weakly endothermic on a Pd (111) surface, with an adsorption energy of 0.06
eV, and slightly exothermic o… Show more
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