【摘 要】
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In this work,we explore the suitabil-ity of several density functionals with the generalized gradient approxima-tion (GGA) and beyond for describ-ing the dissociative chemisorption of methane on the reconstructed Pt (110)-(2×1) surface.The bulk and surfac
【机 构】
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State Key Laboratory of Photocatalysis on Energy and Environment,College of Chemistry,Fuzhou Univers
论文部分内容阅读
In this work,we explore the suitabil-ity of several density functionals with the generalized gradient approxima-tion (GGA) and beyond for describ-ing the dissociative chemisorption of methane on the reconstructed Pt (110)-(2×1) surface.The bulk and surface structures of the metal,methane ad-sorption energy,and dissociation bar-rier are used to assess the function-als.A van der Waals corrected GGA functional (optPBE-vdW) and a meta-GGA functional with van der Waals correction (MS PBEl-rVV10) are selected for ab initio molecular dynamics calculations of the sticking probability.Our results suggest that the use of these two functionals may lead to a better agreement with existing experimental results,thus serving as a good starting point for future development of reliable machine-learned potential energy surfaces for the dissociation of methane on the Pt(110)-(2 × 1) surface.
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