Understanding catalytic reactions over zeolites: A density functional theory study of selective catalytic reduction of NOX by NH3 over Cu-SAPO-34

Metal exchanged CHA-type (SAPO-34 and SSZ-13) zeolites are promising catalysts for selective catalytic reduction (SCR) of NOx by NH3. However, the understanding of the process at the molecular level is still limited, which hinders the identification of its mechanism and the design of more efficient zeolite catalysts. In this work, modelling the reaction over Cu-SAPO-34, a periodic density functional theory (DFT) study of NH3-SCR was performed using hybrid functional with the consideration of van der Waals (vdW) interactions. A mechanism with a low N–N coupling barrier is proposed to account for the activation of NO. The redox cycle of Cu2+ and Cu+, which is crucial for the SCR process, is identified with detailed analyses. Besides, the decomposition of NH2NO is shown to readily occur on the Brønsted acid site by a hydrogen push-pull mechanism, confirming the collective efforts of Brønsted acid and Lewis acid (Cu2+) sites. The special electronic and structural properties of Cu-SAPO-34 are demonstrated to play an essential role the reaction, which may have a general implication on the understanding of zeolite catalysis.

Reassembled, Slightly Askew:Composition & Sound Design

Reassembled, Slightly Askew is an autobiographical, immersive audio-based artwork based on Shannon Sickels’ experience of falling critically ill with a rare brain infection and her journey of rehabilitation with an acquired brain injury. Audience members experience Reassembled individually, listening to the audio via headphones while lying on a bed. The piece makes use of binaural microphone technology and spatial sound design techniques, causing listeners to feel they are inside Shannon’s head, viscerally experiencing her descent into coma, brain surgeries, early days in the hospital, and re-integration into the world with a hidden disability. It is a new kind of storytelling, never done before about this topic, that places the listener safely in the first-person perspective with the aim of increasing empathy and understanding. Reassembled… was made through a 5-year collaboration with an interdisciplinary team of artists led by Shannon Sickels (writer & performer), Paul Stapleton (composer & sound designer), Anna Newell (director), Hanna Slattne (dramaturgy), Stevie Prickett (choreography), and Shannon’s consultant neurosurgeon and head injury nurse. It’s development and production has been made possible with the support of a Wellcome Trust Arts Award, the Arts Council NI, Sonic Arts Research Centre, Belfast's Metropolitan Arts Centre, and grants from the Arts & Disability Award Ireland scheme. In its 2015 premiere year, Reassembled had 99 shows across Northern Ireland, including at the Cathedral Quarter Arts Festival (the MAC, Belfast) and BOUNCE Arts & Disability Forum Festival (Lyric Theatre, Belfast). It was awarded 5 stars in the Stage, a Hospital Club h100 Theatre & Performance Award, and been shared at medical conferences and trainings across the UK. It continues to be presented in diverse artistic and educational contexts, including as part of A Nation’s Theatre Festival in 2016 at Battersea Arts Centre in London where it was given 4 star reviews in the Guardian, Time Out London and the Evening Standard. "A real-life ordeal, captured by a daring, disorientating artistic collaboration, which works brilliantly on so many levels…It should be available on prescription.” — The Stage ★★★★★ www.reassembled.co.uk Audio clips and documentary footage available here: http://www.paulstapleton.net/portfolio/reassembled-slightly-askew