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We present an approach for distillation of the coordination-resolved electronic binding energy and bond relaxation dynamics, which has enabled clarification of the catalytic nature of under- and hetero-coordinated atoms. It is classified that Pt adatoms and CuPd alloy serve as acceptor-type catalysts because of the bond-order-deficiency induced quantum entrapment while Rh adatoms and AgPd alloy serve...
Density functional theory calculations have been carried out using hybrid B3PW91-functional for investigating hydrogen storage over Ti, Cr, and Fe doped borazine. The natural bond order and partial density of states analysis executed over ground (triplet) and excited (quintet) spin state of Ti–B 3 N 3 H 6 revealed that the extent of hybridization between 4s and 3d-orbitals...
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